1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one

C17H26N2O2S — CID 95777916

IUPAC1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
SMILESCc1nc([C@H]2CCCN(C(=O)CC[C@@H]3CCCO3)C2)sc1C
InChIInChI=1S/C17H26N2O2S/c1-12-13(2)22-17(18-12)14-5-3-9-19(11-14)16(20)8-7-15-6-4-10-21-15/h14-15H,3-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyWZYJZGRMMHXDNW-GJZGRUSLSA-N
MW322.47 g/mol
LogP3.43
Rot. Bonds4

About 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one

1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one (PubChem CID 95777916) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
PubChem CID95777916
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
SMILESCc1nc([C@H]2CCCN(C(=O)CC[C@@H]3CCCO3)C2)sc1C
InChIInChI=1S/C17H26N2O2S/c1-12-13(2)22-17(18-12)14-5-3-9-19(11-14)16(20)8-7-15-6-4-10-21-15/h14-15H,3-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyWZYJZGRMMHXDNW-GJZGRUSLSA-N
XLogP3.43
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one (CID 95777916) is 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one is Cc1nc([C@H]2CCCN(C(=O)CC[C@@H]3CCCO3)C2)sc1C.
What is the InChIKey of 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one?
The InChIKey is WZYJZGRMMHXDNW-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12-13(2)22-17(18-12)14-5-3-9-19(11-14)16(20)8-7-15-6-4-10-21-15/h14-15H,3-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one?
1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one has a molecular weight of 322.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one is sourced from PubChem (CID 95777916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).