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

C17H16FN3OS — CID 56822008

IUPACN-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)NC1(C#N)CCC1
InChIInChI=1S/C17H16FN3OS/c1-11-15(16(22)21-17(10-19)7-2-8-17)23-14(20-11)9-12-3-5-13(18)6-4-12/h3-6H,2,7-9H2,1H3,(H,21,22)
InChIKeyVGTDQTVRQJIXPK-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.36
Rot. Bonds4

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

N-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 56822008) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is N-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID56822008
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC NameN-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)NC1(C#N)CCC1
InChIInChI=1S/C17H16FN3OS/c1-11-15(16(22)21-17(10-19)7-2-8-17)23-14(20-11)9-12-3-5-13(18)6-4-12/h3-6H,2,7-9H2,1H3,(H,21,22)
InChIKeyVGTDQTVRQJIXPK-UHFFFAOYSA-N
XLogP3.36
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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]-4-methyl-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 119510084
4-[[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542359
N-(1-amino-2-methylpropan-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119521585
2-[(4-fluorophenyl)methyl]-4-methyl-N-(2-methylpiperidin-3-yl)-1,3-thiazole-5-carboxamide
CID 120575125
2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55650082
2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 120945101
cis-(1R,3S)-3-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678890
N-(5-carbamoyl-1,3-thiazol-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 78869889
N-(1-cyanocyclopentyl)-4-fluorobenzamide
CID 60660161

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 56822008) is N-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)NC1(C#N)CCC1.
What is the InChIKey of N-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is VGTDQTVRQJIXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-11-15(16(22)21-17(10-19)7-2-8-17)23-14(20-11)9-12-3-5-13(18)6-4-12/h3-6H,2,7-9H2,1H3,(H,21,22).
What are the key properties of N-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56822008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).