N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide

C37H39N3O5S — CID 4148596

IUPACN-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)NC(c3ccccc3)c3ccccc3)cs2)c(OC)c1
InChIInChI=1S/C37H39N3O5S/c1-42-30-17-16-29(33(22-30)44-3)23-40(20-19-26-15-18-32(43-2)34(21-26)45-4)24-35-38-31(25-46-35)37(41)39-36(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,21-22,25,36H,19-20,23-24H2,1-4H3,(H,39,41)
InChIKeyAJWNLADDRWCYPV-UHFFFAOYSA-N
MW637.80 g/mol
LogP6.94
Rot. Bonds15

About N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 4148596) has the molecular formula C37H39N3O5S and a molecular weight of 637.80 g/mol. Its IUPAC name is N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID4148596
Molecular FormulaC37H39N3O5S
Molecular Weight637.80 g/mol
Exact Mass637.26
IUPAC NameN-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)NC(c3ccccc3)c3ccccc3)cs2)c(OC)c1
InChIInChI=1S/C37H39N3O5S/c1-42-30-17-16-29(33(22-30)44-3)23-40(20-19-26-15-18-32(43-2)34(21-26)45-4)24-35-38-31(25-46-35)37(41)39-36(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,21-22,25,36H,19-20,23-24H2,1-4H3,(H,39,41)
InChIKeyAJWNLADDRWCYPV-UHFFFAOYSA-N
XLogP6.94
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.80
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-butyl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4178366
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1032061
1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1032060
2-[[(2,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4639428
2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
CID 3375784
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1031981
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3666683
2-[[(2,4-dimethoxyphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4573467
2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4568906
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233208
N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1031891
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 4570692

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 4148596) is N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide is COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)NC(c3ccccc3)c3ccccc3)cs2)c(OC)c1.
What is the InChIKey of N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is AJWNLADDRWCYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O5S/c1-42-30-17-16-29(33(22-30)44-3)23-40(20-19-26-15-18-32(43-2)34(21-26)45-4)24-35-38-31(25-46-35)37(41)39-36(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,21-22,25,36H,19-20,23-24H2,1-4H3,(H,39,41).
What are the key properties of N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 637.80 g/mol, XLogP of 6.94, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4148596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).