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

C15H21N5OS — CID 95777862

IUPAC1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCc1nc([C@H]2CCCN(C(=O)CCn3ccnn3)C2)sc1C
InChIInChI=1S/C15H21N5OS/c1-11-12(2)22-15(17-11)13-4-3-7-19(10-13)14(21)5-8-20-9-6-16-18-20/h6,9,13H,3-5,7-8,10H2,1-2H3/t13-/m0/s1
InChIKeyXXYNANDFZGGSOE-ZDUSSCGKSA-N
MW319.43 g/mol
LogP2.15
Rot. Bonds4

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

1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 95777862) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID95777862
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCc1nc([C@H]2CCCN(C(=O)CCn3ccnn3)C2)sc1C
InChIInChI=1S/C15H21N5OS/c1-11-12(2)22-15(17-11)13-4-3-7-19(10-13)14(21)5-8-20-9-6-16-18-20/h6,9,13H,3-5,7-8,10H2,1-2H3/t13-/m0/s1
InChIKeyXXYNANDFZGGSOE-ZDUSSCGKSA-N
XLogP2.15
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 95777816
1-(3-aminopiperidin-1-yl)-3-(triazol-1-yl)propan-1-one;hydrochloride
CID 119377867
1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95777800
1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95777917
(2R)-1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 95777810
2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 95777903
1-(4-hydroxypiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 43417117
2-[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]acetic acid
CID 119135139
1-[3-(triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63006196
3-methyl-1-[3-(triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 114278479
1-[(3R)-3-methylpiperazin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 104974882
1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 63106204

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 95777862) is 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(triazol-1-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-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one is Cc1nc([C@H]2CCCN(C(=O)CCn3ccnn3)C2)sc1C.
What is the InChIKey of 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is XXYNANDFZGGSOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-11-12(2)22-15(17-11)13-4-3-7-19(10-13)14(21)5-8-20-9-6-16-18-20/h6,9,13H,3-5,7-8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 319.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 95777862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).