N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide

C18H16ClF2N3OS — CID 90807780

IUPACN-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide
SMILESCCCc1cc(C(=O)Nc2ncc(Cl)s2)n(Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H16ClF2N3OS/c1-2-3-11-7-15(17(25)23-18-22-8-16(19)26-18)24(9-11)10-12-4-5-13(20)14(21)6-12/h4-9H,2-3,10H2,1H3,(H,22,23,25)
InChIKeyGCSNNSFVMYYJPB-UHFFFAOYSA-N
MW395.86 g/mol
LogP5.13
Rot. Bonds6

About N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide

N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide (PubChem CID 90807780) has the molecular formula C18H16ClF2N3OS and a molecular weight of 395.86 g/mol. Its IUPAC name is N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide
PubChem CID90807780
Molecular FormulaC18H16ClF2N3OS
Molecular Weight395.86 g/mol
Exact Mass395.07
IUPAC NameN-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide
SMILESCCCc1cc(C(=O)Nc2ncc(Cl)s2)n(Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H16ClF2N3OS/c1-2-3-11-7-15(17(25)23-18-22-8-16(19)26-18)24(9-11)10-12-4-5-13(20)14(21)6-12/h4-9H,2-3,10H2,1H3,(H,22,23,25)
InChIKeyGCSNNSFVMYYJPB-UHFFFAOYSA-N
XLogP5.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.86
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
CID 89103427
1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide
CID 141220824
N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide
CID 91505589
ethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87568800
6-[[1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 25126536
N-(5-propyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 138042515
N-(5-chloro-1,3-thiazol-2-yl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 154797463
3-N-(5-chloro-1,3-thiazol-2-yl)-1-N-methylbenzene-1,3-dicarboxamide
CID 71863879
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 78904796
methyl 2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103744
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 18229704
1-[(3,4-difluorophenyl)methyl]-N-[4-(4,6-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-2-oxopyridine-4-carboxamide
CID 176859131

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide?
The IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide (CID 90807780) is N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide.
What is the SMILES notation for N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide?
The canonical SMILES for N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide is CCCc1cc(C(=O)Nc2ncc(Cl)s2)n(Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide?
The InChIKey is GCSNNSFVMYYJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3OS/c1-2-3-11-7-15(17(25)23-18-22-8-16(19)26-18)24(9-11)10-12-4-5-13(20)14(21)6-12/h4-9H,2-3,10H2,1H3,(H,22,23,25).
What are the key properties of N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide?
N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide has a molecular weight of 395.86 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide is sourced from PubChem (CID 90807780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).