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Chemical ID: 3926218

c1cc(sc1)C(=O)NCC(=O)N(Cc2ccc3c(c2)OCO3)CC(=O)NC4CCCCC4

Chemical ID:

3926218

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(cyclohexylcarbamoylmethyl)carbamoyl)methyl]thiophene-2-carboxamide

SMILES [?]:

c1cc(sc1)C(=O)NCC(=O)N(Cc2ccc3c(c2)OCO3)CC(=O)NC4CCCCC4

InChi [?]:

InChI=1/C23H27N3O5S/c27-21(25-17-5-2-1-3-6-17)14-26(13-16-8-9-18-19(11-16)31-15-30-18)22(28)12-24-23(29)20-7-4-10-32-20/h4,7-11,17H,1-3,5-6,12-15H2,(H,24,29)(H,25,27)

InChi Info:

AuxInfo=1/1/N:30,29,31,1,28,32,2,15,16,5,19,9,13,23,21,14,27,17,18,3,24,10,6,8,26,12,25,11,7,22,20,4/E:(2,3)(5,6)/rA:32nCCCSCCONCCONCCCCCCCOCOCCONCCCCCC/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s12;s23;d24;s24;s26;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₃O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0079
Area:	706.354
Solvation:	-5.65091
Coulombic:	-76.6114

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	457.544
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.23
LogP (Chemaxon):	1.5

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