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Chemical ID: 5192187

CC(C)N(C(c1cccs1)C(=O)NCc2ccc3c(c2)OCO3)C(=O)C(=O)NC4CCCC4

Chemical ID:

5192187

Name [?]:

N-[benzo[1,3]dioxol-5-ylmethylcarbamoyl-(2-thienyl)methyl]-N'-cyclopentyl-N-isopropyl-oxamide

SMILES [?]:

CC(C)N(C(c1cccs1)C(=O)NCc2ccc3c(c2)OCO3)C(=O)C(=O)NC4CCCC4

InChi [?]:

InChI=1/C24H29N3O5S/c1-15(2)27(24(30)23(29)26-17-6-3-4-7-17)21(20-8-5-11-33-20)22(28)25-13-16-9-10-18-19(12-16)32-14-31-18/h5,8-12,15,17,21H,3-4,6-7,13-14H2,1-2H3,(H,25,28)(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,3,31,32,8,30,33,7,16,17,9,20,14,22,2,15,29,18,19,6,5,11,26,24,13,28,4,12,27,25,23,21,10/E:(1,2)(3,4)(6,7)/rA:33cCCCNCCCCCSCONCCCCCCCOCOCOCONCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;s6s9;s5;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s4;d24;s24;d26;s26;s28;s29;s30;s31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₃O₅S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.038
Area:	695.062
Solvation:	-4.3385
Coulombic:	-82.5771

Bond Count [?]

All:	36
Single:	28
Double:	8
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	471.57
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.45
LogP (Chemaxon):	2.48

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value