2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C27H28F4N6O3S — CID 46212648

IUPAC2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(SC2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C27H28F4N6O3S/c28-19-8-4-5-9-20(19)34-25(39)37-14-12-36(13-15-37)21-11-10-17(16-32-21)33-24(38)22-23(27(29,30)31)35-26(40-22)41-18-6-2-1-3-7-18/h4-5,8-11,16,18H,1-3,6-7,12-15H2,(H,33,38)(H,34,39)
InChIKeyNEMQNPSJXCFAQO-UHFFFAOYSA-N
MW592.62 g/mol
LogP6.26
Rot. Bonds6

About 2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212648) has the molecular formula C27H28F4N6O3S and a molecular weight of 592.62 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46212648
Molecular FormulaC27H28F4N6O3S
Molecular Weight592.62 g/mol
Exact Mass592.19
IUPAC Name2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(SC2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C27H28F4N6O3S/c28-19-8-4-5-9-20(19)34-25(39)37-14-12-36(13-15-37)21-11-10-17(16-32-21)33-24(38)22-23(27(29,30)31)35-26(40-22)41-18-6-2-1-3-7-18/h4-5,8-11,16,18H,1-3,6-7,12-15H2,(H,33,38)(H,34,39)
InChIKeyNEMQNPSJXCFAQO-UHFFFAOYSA-N
XLogP6.26
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212588
Cyclopentyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]pyridin-2-yl]piperazine-1-carboxylate
CID 58428904
Ethyl 4-[5-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]pyridin-2-yl]piperazine-1-carboxylate
CID 67293617
Ethyl 4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]pyridin-2-yl]piperazine-1-carboxylate
CID 67293664
Ethyl 4-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]pyridin-2-yl]piperazine-1-carboxylate
CID 67293853
N-(6-(4-(2-fluorophenylcarbamoyl)piperazin-1-yl)pyridin-3-yl)-2-(piperidin-1-yl)-4-(trifluoromethyl)oxazole-5-carboxamide
CID 67387006
Propan-2-yl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]pyridin-2-yl]piperazine-1-carboxylate
CID 67387021
N-[6-(4-phenylpiperazin-1-yl)pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67390528
N-[6-[4-[(2-chlorophenyl)carbamoyl]-1,4-diazepan-1-yl]pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67390709
N-[6-[4-(3-chloropyridin-2-yl)piperazin-1-yl]pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67391714
N-[6-[4-(cyclopentylcarbamoyl)piperazin-1-yl]pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 68235882
N-[6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 68236004

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212648) is 2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(SC2CCCCC2)nc1C(F)(F)F.
What is the InChIKey of 2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is NEMQNPSJXCFAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O3S/c28-19-8-4-5-9-20(19)34-25(39)37-14-12-36(13-15-37)21-11-10-17(16-32-21)33-24(38)22-23(27(29,30)31)35-26(40-22)41-18-6-2-1-3-7-18/h4-5,8-11,16,18H,1-3,6-7,12-15H2,(H,33,38)(H,34,39).
What are the key properties of 2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 592.62 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).