(2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C19H22N6OS — CID 92553493

IUPAC(2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1cc(-c2cccs2)nc([C@H]2CCCN(C(=O)[C@H](C)n3cncn3)C2)n1
InChIInChI=1S/C19H22N6OS/c1-13-9-16(17-6-4-8-27-17)23-18(22-13)15-5-3-7-24(10-15)19(26)14(2)25-12-20-11-21-25/h4,6,8-9,11-12,14-15H,3,5,7,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyHMADKLBMSUPDAB-GJZGRUSLSA-N
MW382.49 g/mol
LogP3.07
Rot. Bonds4

About (2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

(2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 92553493) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID92553493
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name(2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1cc(-c2cccs2)nc([C@H]2CCCN(C(=O)[C@H](C)n3cncn3)C2)n1
InChIInChI=1S/C19H22N6OS/c1-13-9-16(17-6-4-8-27-17)23-18(22-13)15-5-3-7-24(10-15)19(26)14(2)25-12-20-11-21-25/h4,6,8-9,11-12,14-15H,3,5,7,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyHMADKLBMSUPDAB-GJZGRUSLSA-N
XLogP3.07
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 110238956
(2R)-1-[(3R)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 92553492
(2-methylpyrazol-3-yl)-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
CID 92553558
(4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
CID 110250118
3-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 92553570
3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
CID 95805225
2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110239052
1-(3-aminopyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 62067807
(3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one
CID 92581730
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995
2-methyl-1-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]propan-1-one
CID 51895985

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 92553493) is (2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is Cc1cc(-c2cccs2)nc([C@H]2CCCN(C(=O)[C@H](C)n3cncn3)C2)n1.
What is the InChIKey of (2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is HMADKLBMSUPDAB-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-13-9-16(17-6-4-8-27-17)23-18(22-13)15-5-3-7-24(10-15)19(26)14(2)25-12-20-11-21-25/h4,6,8-9,11-12,14-15H,3,5,7,10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 382.49 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 92553493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).