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Chemical ID: 3881495
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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Experimental Annotations
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Descriptor Annotations
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