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Chemical ID: 6031197
Chemical ID:
6031197
Name [?]:
1-[2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]thiazol-4-yl]carbonylpiperidine-4-carboxamide
SMILES [?]:
CC(c1ccccc1)N(Cc2ccc(cc2OC)OC)Cc3nc(cs3)C(=O)N4CCC(CC4)C(=O)N
InChi [?]:
InChI=1/C28H34N4O4S/c1-19(20-7-5-4-6-8-20)32(16-22-9-10-23(35-2)15-25(22)36-3)17-26-30-24(18-37-26)28(34)31-13-11-21(12-14-31)27(29)33/h4-10,15,18-19,21H,11-14,16-17H2,1-3H3,(H2,29,33)
InChi Info:
AuxInfo=1/1/N:1,20,18,6,5,7,4,8,12,13,31,33,30,34,15,10,21,25,2,3,32,11,14,24,16,22,35,27,37,23,29,9,36,28,19,17,26/E:(5,6)(7,8)(11,12)(13,14)/rA:37cCCCCCCCCNCCCCCCCOCOCCCNCCSCONCCCCCCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s14;s19;s9;s21;d22;s23;d24;s22s25;s24;d27;s27;s29;s30;s31;s32;s29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N4O4S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.5162 |
Area: | 718.378 |
Solvation: | -6.44322 |
Coulombic: | -69.1632 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 522.66 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.81 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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