2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

C15H14FN5OS — CID 97319342

IUPAC2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1csc(Cc2ccccc2F)n1)c1ncn[nH]1
InChIInChI=1S/C15H14FN5OS/c1-9(14-17-8-18-21-14)19-15(22)12-7-23-13(20-12)6-10-4-2-3-5-11(10)16/h2-5,7-9H,6H2,1H3,(H,19,22)(H,17,18,21)/t9-/m1/s1
InChIKeyHBBXRGSYKNZMKN-SECBINFHSA-N
MW331.38 g/mol
LogP2.48
Rot. Bonds5

About 2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 97319342) has the molecular formula C15H14FN5OS and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID97319342
Molecular FormulaC15H14FN5OS
Molecular Weight331.38 g/mol
Exact Mass331.09
IUPAC Name2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1csc(Cc2ccccc2F)n1)c1ncn[nH]1
InChIInChI=1S/C15H14FN5OS/c1-9(14-17-8-18-21-14)19-15(22)12-7-23-13(20-12)6-10-4-2-3-5-11(10)16/h2-5,7-9H,6H2,1H3,(H,19,22)(H,17,18,21)/t9-/m1/s1
InChIKeyHBBXRGSYKNZMKN-SECBINFHSA-N
XLogP2.48
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-fluorophenyl)methyl]-N-(3-hydroxybutyl)-1,3-thiazole-4-carboxamide
CID 111433392
3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138574
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
CID 103722949
2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 106281965
2-(2-aminoethyl)-N-[1-(2-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622303
ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 106283542
3-[4-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 174435475
2-chloro-6-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716588
5-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235215
3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 119190688
2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 106282032
2-benzyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 38766578

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide (CID 97319342) is 2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide is C[C@@H](NC(=O)c1csc(Cc2ccccc2F)n1)c1ncn[nH]1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HBBXRGSYKNZMKN-SECBINFHSA-N. The full InChI is InChI=1S/C15H14FN5OS/c1-9(14-17-8-18-21-14)19-15(22)12-7-23-13(20-12)6-10-4-2-3-5-11(10)16/h2-5,7-9H,6H2,1H3,(H,19,22)(H,17,18,21)/t9-/m1/s1.
What are the key properties of 2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide?
2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 97319342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).