N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide

C27H27FN4O2S — CID 42788403

IUPACN-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)Nc2ccccc2F)cs1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27FN4O2S/c1-3-14-32(27(34)20-12-10-19(2)11-13-20)16-21-7-6-15-31(21)17-25-29-24(18-35-25)26(33)30-23-9-5-4-8-22(23)28/h4-13,15,18H,3,14,16-17H2,1-2H3,(H,30,33)
InChIKeyZEPXDEWSKLJVQQ-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.75
Rot. Bonds9

About N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide

N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42788403) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID42788403
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC NameN-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)Nc2ccccc2F)cs1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27FN4O2S/c1-3-14-32(27(34)20-12-10-19(2)11-13-20)16-21-7-6-15-31(21)17-25-29-24(18-35-25)26(33)30-23-9-5-4-8-22(23)28/h4-13,15,18H,3,14,16-17H2,1-2H3,(H,30,33)
InChIKeyZEPXDEWSKLJVQQ-UHFFFAOYSA-N
XLogP5.75
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 42788470
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 7264844
N-(3,4-dimethylphenyl)-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788440
2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 42788432
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 42788464
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 7330667
N-(1,2-diphenylethyl)-2-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 3965414
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 3993765
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4313067
2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 42788487
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 42788462
N-[[1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
CID 4557345

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide (CID 42788403) is N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide is CCCN(Cc1cccn1Cc1nc(C(=O)Nc2ccccc2F)cs1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZEPXDEWSKLJVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-3-14-32(27(34)20-12-10-19(2)11-13-20)16-21-7-6-15-31(21)17-25-29-24(18-35-25)26(33)30-23-9-5-4-8-22(23)28/h4-13,15,18H,3,14,16-17H2,1-2H3,(H,30,33).
What are the key properties of N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42788403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).