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

C27H39N3O2S — CID 159148234

IUPAC1-[4-[2-[4-[4-(cyclopropylmethyl)-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(c4nocc4CC4CC4)CC3)CC2)s1
InChIInChI=1S/C27H39N3O2S/c1-19-28-17-26(33-19)16-25(31)15-22-4-2-20(3-5-22)8-11-30-12-9-23(10-13-30)27-24(18-32-29-27)14-21-6-7-21/h17-18,20-23H,2-16H2,1H3
InChIKeyKIYKDXSXWLQRTE-UHFFFAOYSA-N
MW469.70 g/mol
LogP5.97
Rot. Bonds10

About 1-[4-[2-[4-[4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one (PubChem CID 159148234) has the molecular formula C27H39N3O2S and a molecular weight of 469.70 g/mol. Its IUPAC name is 1-[4-[2-[4-[4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
PubChem CID159148234
Molecular FormulaC27H39N3O2S
Molecular Weight469.70 g/mol
Exact Mass469.28
IUPAC Name1-[4-[2-[4-[4-(cyclopropylmethyl)-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(c4nocc4CC4CC4)CC3)CC2)s1
InChIInChI=1S/C27H39N3O2S/c1-19-28-17-26(33-19)16-25(31)15-22-4-2-20(3-5-22)8-11-30-12-9-23(10-13-30)27-24(18-32-29-27)14-21-6-7-21/h17-18,20-23H,2-16H2,1H3
InChIKeyKIYKDXSXWLQRTE-UHFFFAOYSA-N
XLogP5.97
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.70
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[4-[4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one (CID 159148234) is 1-[4-[2-[4-[4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(c4nocc4CC4CC4)CC3)CC2)s1.
What is the InChIKey of 1-[4-[2-[4-[4-(cyclopropylmethyl)-1,2-oxazol-3-yl]piperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The InChIKey is KIYKDXSXWLQRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2S/c1-19-28-17-26(33-19)16-25(31)15-22-4-2-20(3-5-22)8-11-30-12-9-23(10-13-30)27-24(18-32-29-27)14-21-6-7-21/h17-18,20-23H,2-16H2,1H3.
What are the key properties of 1-[4-[2-[4-[4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 469.70 g/mol, XLogP of 5.97, 10 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-(cyclopropylmethyl)-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 159148234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).