2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide

C23H28FN5OS — CID 78870909

IUPAC2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C(=O)N(c1nccs1)C1CCCCC1)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C23H28FN5OS/c1-17(22(30)29(23-26-10-15-31-23)18-6-3-2-4-7-18)27-11-13-28(14-12-27)21-9-5-8-20(24)19(21)16-25/h5,8-10,15,17-18H,2-4,6-7,11-14H2,1H3
InChIKeyAZHFUWDMNKCYHR-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.03
Rot. Bonds5

About 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide

2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 78870909) has the molecular formula C23H28FN5OS and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
PubChem CID78870909
Molecular FormulaC23H28FN5OS
Molecular Weight441.58 g/mol
Exact Mass441.20
IUPAC Name2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C(=O)N(c1nccs1)C1CCCCC1)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C23H28FN5OS/c1-17(22(30)29(23-26-10-15-31-23)18-6-3-2-4-7-18)27-11-13-28(14-12-27)21-9-5-8-20(24)19(21)16-25/h5,8-10,15,17-18H,2-4,6-7,11-14H2,1H3
InChIKeyAZHFUWDMNKCYHR-UHFFFAOYSA-N
XLogP4.03
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 78834174
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048
2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile
CID 154786225
N-cyclohexyl-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylpropanamide
CID 78786222
2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile
CID 122134128
2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 47114120
2-fluoro-6-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]-6-azaspiro[2.5]octan-6-yl]benzonitrile
CID 128973963
N-cyclohexyl-2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(1,3-thiazol-2-yl)propanamide
CID 111750446
2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile
CID 95339349
2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 56815301
(2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide
CID 95336773
2-fluoro-6-[(2S)-2-(1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile
CID 125129782

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (CID 78870909) is 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide is CC(C(=O)N(c1nccs1)C1CCCCC1)N1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is AZHFUWDMNKCYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5OS/c1-17(22(30)29(23-26-10-15-31-23)18-6-3-2-4-7-18)27-11-13-28(14-12-27)21-9-5-8-20(24)19(21)16-25/h5,8-10,15,17-18H,2-4,6-7,11-14H2,1H3.
What are the key properties of 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 441.58 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 78870909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).