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Chemical ID: 6024660

Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CCOC)C(=O)c3ccc(cc3)C(C)(C)C

Chemical ID:

6024660

Name [?]:

N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-methoxyethyl)-4-tert-butyl-benzamide

SMILES [?]:

Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CCOC)C(=O)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C29H35FN2O3S/c1-21-14-17-36-26(21)19-32(18-22-6-12-25(30)13-7-22)27(33)20-31(15-16-35-5)28(34)23-8-10-24(11-9-23)29(2,3)4/h6-14,17H,15-16,18-20H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,34,35,36,24,11,15,28,32,29,31,12,14,3,21,22,4,9,7,19,2,10,27,30,13,6,17,25,33,16,20,8,18,26,23,5/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:36nCCCCSCCNCCCCCCCFCOCNCCOCCOCCCCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s23;s20;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₅FN₂O₃S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6483
Area:	688.268
Solvation:	-6.55844
Coulombic:	-47.2582

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	510.664
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.3
LogP (Chemaxon):	5.4

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