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Chemical ID: 6003231
Chemical ID:
6003231
Name [?]:
N-isopentyl-N-[(4-methylthiazol-2-yl)carbamoylmethyl]heptanamide
SMILES [?]:
CCCCCCC(=O)N(CCC(C)C)CC(=O)Nc1nc(cs1)C
InChi [?]:
InChI=1/C18H31N3O2S/c1-5-6-7-8-9-17(23)21(11-10-14(2)3)12-16(22)20-18-19-15(4)13-24-18/h13-14H,5-12H2,1-4H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,13,14,24,2,3,4,5,6,11,10,15,22,12,21,16,7,19,20,18,9,17,8,23/E:(2,3)/rA:24nCCCCCCCONCCCCCCCONCNCCSC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;s12;s9;s15;d16;s16;s18;d19;s20;d21;s19s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H31N3O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1037 |
Area: | 629.94 |
Solvation: | -3.6448 |
Coulombic: | -42.4288 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 353.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.1 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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