1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one

C25H35F2N3O2S — CID 161215846

IUPAC1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
SMILESCc1ncc(CC(=O)CC2CCC(CCN3CCC(c4nocc4C(C)(F)F)CC3)CC2)s1
InChIInChI=1S/C25H35F2N3O2S/c1-17-28-15-22(33-17)14-21(31)13-19-5-3-18(4-6-19)7-10-30-11-8-20(9-12-30)24-23(16-32-29-24)25(2,26)27/h15-16,18-20H,3-14H2,1-2H3
InChIKeyUWVVCAQLZWQVDU-UHFFFAOYSA-N
MW479.64 g/mol
LogP6.13
Rot. Bonds9

About 1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one

1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one (PubChem CID 161215846) has the molecular formula C25H35F2N3O2S and a molecular weight of 479.64 g/mol. Its IUPAC name is 1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
PubChem CID161215846
Molecular FormulaC25H35F2N3O2S
Molecular Weight479.64 g/mol
Exact Mass479.24
IUPAC Name1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
SMILESCc1ncc(CC(=O)CC2CCC(CCN3CCC(c4nocc4C(C)(F)F)CC3)CC2)s1
InChIInChI=1S/C25H35F2N3O2S/c1-17-28-15-22(33-17)14-21(31)13-19-5-3-18(4-6-19)7-10-30-11-8-20(9-12-30)24-23(16-32-29-24)25(2,26)27/h15-16,18-20H,3-14H2,1-2H3
InChIKeyUWVVCAQLZWQVDU-UHFFFAOYSA-N
XLogP6.13
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The IUPAC name of 1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one (CID 161215846) is 1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one.
What is the SMILES notation for 1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The canonical SMILES for 1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one is Cc1ncc(CC(=O)CC2CCC(CCN3CCC(c4nocc4C(C)(F)F)CC3)CC2)s1.
What is the InChIKey of 1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The InChIKey is UWVVCAQLZWQVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N3O2S/c1-17-28-15-22(33-17)14-21(31)13-19-5-3-18(4-6-19)7-10-30-11-8-20(9-12-30)24-23(16-32-29-24)25(2,26)27/h15-16,18-20H,3-14H2,1-2H3.
What are the key properties of 1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one has a molecular weight of 479.64 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[4-(1,1-difluoroethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one is sourced from PubChem (CID 161215846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).