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Chemical ID: 3881495

c1cc(sc1)CC(=O)N(Cc2ccc3c(c2)OCO3)C(c4cccs4)C(=O)NC5CCCCC5

Chemical ID:

3881495

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-N-[cyclohexylcarbamoyl-(2-thienyl)methyl]-2-(2-thienyl)acetamide

SMILES [?]:

c1cc(sc1)CC(=O)N(Cc2ccc3c(c2)OCO3)C(c4cccs4)C(=O)NC5CCCCC5

InChi [?]:

InChI=1/C26H28N2O4S2/c29-24(15-20-8-4-12-33-20)28(16-18-10-11-21-22(14-18)32-17-31-21)25(23-9-5-13-34-23)26(30)27-19-6-2-1-3-7-19/h4-5,8-14,19,25H,1-3,6-7,15-17H2,(H,27,30)

InChi Info:

AuxInfo=1/1/N:32,31,33,1,23,30,34,2,22,12,13,5,24,16,6,10,18,11,29,3,14,15,21,7,20,26,28,9,8,27,19,17,4,25/E:(2,3)(6,7)/rA:34cCCCSCCCONCCCCCCCOCOCCCCCSCONCCCCCC/rB:s1;d2;s3;d1s4;s3;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s20;d26;s26;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈N₂O₄S₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.0267
Area:	694.877
Solvation:	-5.34521
Coulombic:	-56.1611

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	496.644
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.55
LogP (Chemaxon):	4.08

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