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Chemical ID: 5938704
Chemical ID:
5938704
Name [?]:
N-[4-[2-(2-chlorophenyl)aminothiazol-4-yl]phenyl]-3,5,5-trimethyl-hexanamide
SMILES [?]:
CC(CC(=O)Nc1ccc(cc1)c2csc(n2)Nc3ccccc3Cl)CC(C)(C)C
InChi [?]:
InChI=1/C24H28ClN3OS/c1-16(14-24(2,3)4)13-22(29)26-18-11-9-17(10-12-18)21-15-30-23(28-21)27-20-8-6-5-7-19(20)25/h5-12,15-16H,13-14H2,1-4H3,(H,26,29)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,28,29,30,22,21,23,20,9,11,8,12,3,26,14,2,10,7,24,19,13,4,16,27,25,6,18,17,5,15/E:(2,3,4)(9,10)(11,12)/rA:30cCCCCONCCCCCCCCSCNNCCCCCCClCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;s13d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s2;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28ClN3OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.4901 |
Area: | 688.624 |
Solvation: | -2.72547 |
Coulombic: | -41.0607 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.017 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 7.53 |
LogP (Chemaxon): | 7.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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