2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

C22H23FN3OS+ — CID 9318883

IUPAC2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1C[NH+]1CCCC1)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H22FN3OS/c23-19-9-7-16(8-10-19)22-25-20(15-28-22)21(27)24-13-17-5-1-2-6-18(17)14-26-11-3-4-12-26/h1-2,5-10,15H,3-4,11-14H2,(H,24,27)/p+1
InChIKeyFYCBJIGBROLWHC-UHFFFAOYSA-O
MW396.51 g/mol
LogP3.06
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 9318883) has the molecular formula C22H23FN3OS+ and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID9318883
Molecular FormulaC22H23FN3OS+
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1C[NH+]1CCCC1)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H22FN3OS/c23-19-9-7-16(8-10-19)22-25-20(15-28-22)21(27)24-13-17-5-1-2-6-18(17)14-26-11-3-4-12-26/h1-2,5-10,15H,3-4,11-14H2,(H,24,27)/p+1
InChIKeyFYCBJIGBROLWHC-UHFFFAOYSA-O
XLogP3.06
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(4-fluorophenyl)-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide
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2-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
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2-(4-fluorophenyl)-N-[(E)-pent-3-enyl]-1,3-thiazole-4-carboxamide
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N-benzyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
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N-[(2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanamide
CID 110333023
2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 86911956

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 9318883) is 2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccccc1C[NH+]1CCCC1)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FYCBJIGBROLWHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22FN3OS/c23-19-9-7-16(8-10-19)22-25-20(15-28-22)21(27)24-13-17-5-1-2-6-18(17)14-26-11-3-4-12-26/h1-2,5-10,15H,3-4,11-14H2,(H,24,27)/p+1.
What are the key properties of 2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 9318883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).