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

C26H26F4N6O3S — CID 46212706

IUPAC2-cyclopentylsulfanyl-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(SC2CCCC2)nc1C(F)(F)F
InChIInChI=1S/C26H26F4N6O3S/c27-18-7-3-4-8-19(18)33-24(38)36-13-11-35(12-14-36)20-10-9-16(15-31-20)32-23(37)21-22(26(28,29)30)34-25(39-21)40-17-5-1-2-6-17/h3-4,7-10,15,17H,1-2,5-6,11-14H2,(H,32,37)(H,33,38)
InChIKeyUIONDPINHQHEKW-UHFFFAOYSA-N
MW578.59 g/mol
LogP5.87
Rot. Bonds6

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

2-cyclopentylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212706) has the molecular formula C26H26F4N6O3S and a molecular weight of 578.59 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46212706
Molecular FormulaC26H26F4N6O3S
Molecular Weight578.59 g/mol
Exact Mass578.17
IUPAC Name2-cyclopentylsulfanyl-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(SC2CCCC2)nc1C(F)(F)F
InChIInChI=1S/C26H26F4N6O3S/c27-18-7-3-4-8-19(18)33-24(38)36-13-11-35(12-14-36)20-10-9-16(15-31-20)32-23(37)21-22(26(28,29)30)34-25(39-21)40-17-5-1-2-6-17/h3-4,7-10,15,17H,1-2,5-6,11-14H2,(H,32,37)(H,33,38)
InChIKeyUIONDPINHQHEKW-UHFFFAOYSA-N
XLogP5.87
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-cyclopentylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212706) is 2-cyclopentylsulfanyl-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-cyclopentylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-cyclopentylsulfanyl-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(SC2CCCC2)nc1C(F)(F)F.
What is the InChIKey of 2-cyclopentylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is UIONDPINHQHEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O3S/c27-18-7-3-4-8-19(18)33-24(38)36-13-11-35(12-14-36)20-10-9-16(15-31-20)32-23(37)21-22(26(28,29)30)34-25(39-21)40-17-5-1-2-6-17/h3-4,7-10,15,17H,1-2,5-6,11-14H2,(H,32,37)(H,33,38).
What are the key properties of 2-cyclopentylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
2-cyclopentylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 578.59 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).