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

C30H32FN3O3S — CID 1031981

IUPAC2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(Cc2nc(C(=O)NCCc3ccccc3)cs2)Cc2ccccc2F)cc1OC
InChIInChI=1S/C30H32FN3O3S/c1-36-27-13-12-23(18-28(27)37-2)15-17-34(19-24-10-6-7-11-25(24)31)20-29-33-26(21-38-29)30(35)32-16-14-22-8-4-3-5-9-22/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,32,35)
InChIKeyDNRCWVNCTXNLDX-UHFFFAOYSA-N
MW533.67 g/mol
LogP5.52
Rot. Bonds13

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

2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 1031981) has the molecular formula C30H32FN3O3S and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID1031981
Molecular FormulaC30H32FN3O3S
Molecular Weight533.67 g/mol
Exact Mass533.21
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(Cc2nc(C(=O)NCCc3ccccc3)cs2)Cc2ccccc2F)cc1OC
InChIInChI=1S/C30H32FN3O3S/c1-36-27-13-12-23(18-28(27)37-2)15-17-34(19-24-10-6-7-11-25(24)31)20-29-33-26(21-38-29)30(35)32-16-14-22-8-4-3-5-9-22/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,32,35)
InChIKeyDNRCWVNCTXNLDX-UHFFFAOYSA-N
XLogP5.52
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 4570692
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
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3666683
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1032370
2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 4550338
2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 4077785
N-benzhydryl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4148596
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5061135
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 1031902
2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 4095088
2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032012

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (CID 1031981) is 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is COc1ccc(CCN(Cc2nc(C(=O)NCCc3ccccc3)cs2)Cc2ccccc2F)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DNRCWVNCTXNLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3S/c1-36-27-13-12-23(18-28(27)37-2)15-17-34(19-24-10-6-7-11-25(24)31)20-29-33-26(21-38-29)30(35)32-16-14-22-8-4-3-5-9-22/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,32,35).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1031981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).