N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

C18H17ClFN3OS — CID 53134354

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCC(C)c1nc(-n2cccc2)sc1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFN3OS/c1-11(2)15-16(25-18(22-15)23-7-3-4-8-23)17(24)21-10-12-5-6-14(20)13(19)9-12/h3-9,11H,10H2,1-2H3,(H,21,24)
InChIKeyVHQMMPYDTUSMSN-UHFFFAOYSA-N
MW377.87 g/mol
LogP4.78
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 53134354) has the molecular formula C18H17ClFN3OS and a molecular weight of 377.87 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
PubChem CID53134354
Molecular FormulaC18H17ClFN3OS
Molecular Weight377.87 g/mol
Exact Mass377.08
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCC(C)c1nc(-n2cccc2)sc1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFN3OS/c1-11(2)15-16(25-18(22-15)23-7-3-4-8-23)17(24)21-10-12-5-6-14(20)13(19)9-12/h3-9,11H,10H2,1-2H3,(H,21,24)
InChIKeyVHQMMPYDTUSMSN-UHFFFAOYSA-N
XLogP4.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-propan-2-yl-2-pyrrol-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 53134356
4-propan-2-yl-N-[(4-propan-2-yloxyphenyl)methyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53134372
N-[(2-methoxyphenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53134343
N-[(1S)-1-phenylethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 95092719
N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
CID 70780811
N-[(3-chloro-4-fluorophenyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 53167047
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 42581776
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 110784344
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 95092727
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53134361
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (CID 53134354) is N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is CC(C)c1nc(-n2cccc2)sc1C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The InChIKey is VHQMMPYDTUSMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3OS/c1-11(2)15-16(25-18(22-15)23-7-3-4-8-23)17(24)21-10-12-5-6-14(20)13(19)9-12/h3-9,11H,10H2,1-2H3,(H,21,24).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 377.87 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53134354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).