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Chemical ID: 6007183
Chemical ID:
6007183
Name [?]:
N-(3-ethoxypropyl)-N-[(4-methylthiazol-2-yl)carbamoylmethyl]-4-tert-butyl-benzamide
SMILES [?]:
CCOCCCN(CC(=O)Nc1nc(cs1)C)C(=O)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C22H31N3O3S/c1-6-28-13-7-12-25(14-19(26)24-21-23-16(2)15-29-21)20(27)17-8-10-18(11-9-17)22(3,4)5/h8-11,15H,6-7,12-14H2,1-5H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,17,27,28,29,2,5,21,25,22,24,6,4,8,15,14,20,23,9,18,12,26,13,11,7,10,19,3,16/E:(3,4,5)(8,9)(10,11)/rA:29nCCOCCCNCCONCNCCSCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s14;s7;d18;s18;s20;d21;s22;d23;d20s24;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7699 |
Area: | 676.349 |
Solvation: | -5.13877 |
Coulombic: | -51.5702 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 417.566 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.84 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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