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Chemical ID: 6023964

Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CC(C)C)C(=O)C3CC3

Chemical ID:

6023964

Name [?]:

N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-cyclopropanecarboxamide

SMILES [?]:

Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CC(C)C)C(=O)C3CC3

InChi [?]:

InChI=1/C26H36N2O4S/c1-18(2)15-28(26(30)21-7-8-21)17-25(29)27(16-24-19(3)11-13-33-24)12-10-20-6-9-22(31-4)23(14-20)32-5/h6,9,11,13-14,18,21H,7-8,10,12,15-17H2,1-5H3

InChi Info:

AuxInfo=1/0/N:27,28,1,20,18,12,32,33,13,10,3,9,4,16,25,7,23,26,2,11,31,14,15,6,21,29,8,24,22,30,19,17,5/E:(1,2)(7,8)/rA:33nCCCCSCCNCCCCCCCCOCOCCOCNCCCCCOCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;d21;s21;s23;s24;s25;s26;s26;s24;d29;s29;s31;s31s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₆N₂O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7806
Area:	722.432
Solvation:	-7.28024
Coulombic:	-47.5978

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	14
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	472.641
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.8
LogP (Chemaxon):	3.71

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value