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Chemical ID: 6023004
Chemical ID:
6023004
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-2-chloro-N-cyclopropyl-2-phenyl-acetamide
SMILES [?]:
c1ccc(cc1)C(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C5CC5)Cl
InChi [?]:
InChI=1/C26H25ClN2O4S/c27-25(19-5-2-1-3-6-19)26(31)29(20-9-10-20)16-24(30)28(15-21-7-4-12-34-21)14-18-8-11-22-23(13-18)33-17-32-22/h1-8,11-13,20,25H,9-10,14-17H2
InChi Info:
AuxInfo=1/0/N:1,2,6,28,3,5,27,17,32,33,18,29,21,15,25,11,23,16,4,31,26,19,20,12,7,8,34,14,10,13,9,24,22,30/E:(2,3)(5,6)(9,10)/rA:34cCCCCCCCCONCCONCCCCCCCOCOCCCCCSCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s14;s25;d26;s27;d28;s26s29;s10;s31;s31s32;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25ClN2O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1228 |
Area: | 700.993 |
Solvation: | -5.40207 |
Coulombic: | -52.6605 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 497.006 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.68 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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