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Chemical ID: 5921449
Chemical ID:
5921449
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-(cyclopropylmethyl-(ethylcarbamoyl)amino)-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCNC(=O)N(CC1CC1)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4c(ccs4)C
InChi [?]:
InChI=1/C23H29N3O4S/c1-3-24-23(28)26(11-17-4-5-17)14-22(27)25(13-21-16(2)8-9-31-21)12-18-6-7-19-20(10-18)30-15-29-19/h6-10,17H,3-5,11-15H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,31,2,9,10,17,18,28,29,21,7,15,25,11,23,27,8,16,19,20,26,12,4,3,14,6,13,5,24,22,30/E:(4,5)/rA:31nCCNCONCCCCCCONCCCCCCCOCOCCCCCSC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s8s9;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s14;s25;d26;s27;d28;s26s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29N3O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7706 |
Area: | 674.48 |
Solvation: | -5.09142 |
Coulombic: | -64.0721 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 443.56 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.35 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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