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Chemical ID: 5839351
Chemical ID:
5839351
Name [?]:
N-[1-(cyclohexylcarbamoyl)-1-methyl-propyl]-N-(2-thienylmethyl)benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
CCC(C)(C(=O)NC1CCCCC1)N(Cc2cccs2)C(=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C24H30N2O4S/c1-3-24(2,23(28)25-18-8-5-4-6-9-18)26(15-19-10-7-13-31-19)22(27)17-11-12-20-21(14-17)30-16-29-20/h7,10-14,18H,3-6,8-9,15-16H2,1-2H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,4,2,11,10,12,18,9,13,17,24,25,19,28,15,30,23,8,16,26,27,21,5,3,7,14,22,6,31,29,20/E:(5,6)(8,9)/rA:31cCCCCCONCCCCCCNCCCCCSCOCCCCCCOCO/rB:s1;s2;s3;s3;d5;s5;s7;s8;s9;s10;s11;s8s12;s3;s14;s15;d16;s17;d18;s16s19;s14;d21;s21;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N2O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3292 |
Area: | 618.654 |
Solvation: | -4.13712 |
Coulombic: | -57.4736 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.572 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.09 |
LogP (Chemaxon): | 3.78 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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