2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide

C32H35FN4O2S — CID 4047993

IUPAC2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C32H35FN4O2S/c33-28-12-8-25(9-13-28)20-37(21-26-10-14-29(15-11-26)39-23-27-6-2-1-3-7-27)22-31-35-30(24-40-31)32(38)34-16-19-36-17-4-5-18-36/h1-3,6-15,24H,4-5,16-23H2,(H,34,38)
InChIKeyFNJHUHWCCVJTAE-UHFFFAOYSA-N
MW558.72 g/mol
LogP5.89
Rot. Bonds13

About 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide

2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 4047993) has the molecular formula C32H35FN4O2S and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID4047993
Molecular FormulaC32H35FN4O2S
Molecular Weight558.72 g/mol
Exact Mass558.25
IUPAC Name2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C32H35FN4O2S/c33-28-12-8-25(9-13-28)20-37(21-26-10-14-29(15-11-26)39-23-27-6-2-1-3-7-27)22-31-35-30(24-40-31)32(38)34-16-19-36-17-4-5-18-36/h1-3,6-15,24H,4-5,16-23H2,(H,34,38)
InChIKeyFNJHUHWCCVJTAE-UHFFFAOYSA-N
XLogP5.89
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42665364
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1032370
2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 1032270
N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1032454
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 1031902
N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 5079466
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 3627773
N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4155049
5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
CID 42753633
2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 42665314
1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067488
2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3681319

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide (CID 4047993) is 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide is O=C(NCCN1CCCC1)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is FNJHUHWCCVJTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2S/c33-28-12-8-25(9-13-28)20-37(21-26-10-14-29(15-11-26)39-23-27-6-2-1-3-7-27)22-31-35-30(24-40-31)32(38)34-16-19-36-17-4-5-18-36/h1-3,6-15,24H,4-5,16-23H2,(H,34,38).
What are the key properties of 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 558.72 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4047993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).