(2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one

C15H22N2OS — CID 124728518

IUPAC(2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one
SMILESC=C(C)C[C@H](C)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C15H22N2OS/c1-11(2)10-12(3)15(18)17-7-4-13(5-8-17)14-16-6-9-19-14/h6,9,12-13H,1,4-5,7-8,10H2,2-3H3/t12-/m0/s1
InChIKeyDQQFFGBPNQDEKF-LBPRGKRZSA-N
MW278.42 g/mol
LogP3.45
Rot. Bonds4

About (2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one

(2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one (PubChem CID 124728518) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one
PubChem CID124728518
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name(2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one
SMILESC=C(C)C[C@H](C)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C15H22N2OS/c1-11(2)10-12(3)15(18)17-7-4-13(5-8-17)14-16-6-9-19-14/h6,9,12-13H,1,4-5,7-8,10H2,2-3H3/t12-/m0/s1
InChIKeyDQQFFGBPNQDEKF-LBPRGKRZSA-N
XLogP3.45
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 119873347
1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 71692446
(4-methylpiperazin-1-yl)-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 143718408
2-(4-fluorophenyl)-3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
CID 110313552
3-(4-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
CID 110308197
cyclopropyl-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;hydrochloride
CID 71692447
N-[(2S)-1-ethylsulfonylpropan-2-yl]-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 124885278
2-(4-methoxyphenyl)-3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
CID 110313553
N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide
CID 170759068
1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-1-one
CID 170759258
[4-(1,3-thiazol-2-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 110289749
2-(3,4-dimethylphenoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110308169

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one?
The IUPAC name of (2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one (CID 124728518) is (2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for (2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one?
The canonical SMILES for (2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one is C=C(C)C[C@H](C)C(=O)N1CCC(c2nccs2)CC1.
What is the InChIKey of (2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one?
The InChIKey is DQQFFGBPNQDEKF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11(2)10-12(3)15(18)17-7-4-13(5-8-17)14-16-6-9-19-14/h6,9,12-13H,1,4-5,7-8,10H2,2-3H3/t12-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one?
(2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one has a molecular weight of 278.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 124728518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).