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

C17H16FN3OS2 — CID 86825597

IUPAC2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESCc1ncc(CNC(=O)c2sc(Cc3ccc(F)cc3)nc2C)s1
InChIInChI=1S/C17H16FN3OS2/c1-10-16(17(22)20-9-14-8-19-11(2)23-14)24-15(21-10)7-12-3-5-13(18)6-4-12/h3-6,8H,7,9H2,1-2H3,(H,20,22)
InChIKeyXVUGACOBTKNETH-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.88
Rot. Bonds5

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

2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 86825597) has the molecular formula C17H16FN3OS2 and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID86825597
Molecular FormulaC17H16FN3OS2
Molecular Weight361.47 g/mol
Exact Mass361.07
IUPAC Name2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESCc1ncc(CNC(=O)c2sc(Cc3ccc(F)cc3)nc2C)s1
InChIInChI=1S/C17H16FN3OS2/c1-10-16(17(22)20-9-14-8-19-11(2)23-14)24-15(21-10)7-12-3-5-13(18)6-4-12/h3-6,8H,7,9H2,1-2H3,(H,20,22)
InChIKeyXVUGACOBTKNETH-UHFFFAOYSA-N
XLogP3.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-fluorophenyl)ethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39947640
2-[(4-fluorophenyl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55653234
2-[(4-fluorophenyl)methyl]-4-methyl-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 119510084
N-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39892162
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47183801
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
CID 119187590
2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 120945101
N-(5-carbamoyl-1,3-thiazol-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 78869889
4-[[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542359
2-benzyl-N-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084154
N-(1-amino-2-methylpropan-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119521585
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid
CID 119192094

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide (CID 86825597) is 2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide is Cc1ncc(CNC(=O)c2sc(Cc3ccc(F)cc3)nc2C)s1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is XVUGACOBTKNETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS2/c1-10-16(17(22)20-9-14-8-19-11(2)23-14)24-15(21-10)7-12-3-5-13(18)6-4-12/h3-6,8H,7,9H2,1-2H3,(H,20,22).
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide?
2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86825597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).