1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

C23H26N4OS2 — CID 45238930

IUPAC1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1cnc(SCc2cccnc2)nc1C1CCCN(C(=O)CCc2cccs2)C1
InChIInChI=1S/C23H26N4OS2/c1-17-13-25-23(30-16-18-5-2-10-24-14-18)26-22(17)19-6-3-11-27(15-19)21(28)9-8-20-7-4-12-29-20/h2,4-5,7,10,12-14,19H,3,6,8-9,11,15-16H2,1H3
InChIKeyUYTUWPVERLWOKX-UHFFFAOYSA-N
MW438.62 g/mol
LogP4.87
Rot. Bonds7

About 1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 45238930) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID45238930
Molecular FormulaC23H26N4OS2
Molecular Weight438.62 g/mol
Exact Mass438.15
IUPAC Name1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1cnc(SCc2cccnc2)nc1C1CCCN(C(=O)CCc2cccs2)C1
InChIInChI=1S/C23H26N4OS2/c1-17-13-25-23(30-16-18-5-2-10-24-14-18)26-22(17)19-6-3-11-27(15-19)21(28)9-8-20-7-4-12-29-20/h2,4-5,7,10,12-14,19H,3,6,8-9,11,15-16H2,1H3
InChIKeyUYTUWPVERLWOKX-UHFFFAOYSA-N
XLogP4.87
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 42433050
2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45217120
2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one
CID 42210971
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 42166657
1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95578538
1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 127247595
1-[(3R)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124981783
3-pyridin-3-yl-1-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 124553959
1-[(3S)-3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996672
2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45170036
1-[(3S)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95734726
[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 45166426

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 45238930) is 1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is Cc1cnc(SCc2cccnc2)nc1C1CCCN(C(=O)CCc2cccs2)C1.
What is the InChIKey of 1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is UYTUWPVERLWOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-17-13-25-23(30-16-18-5-2-10-24-14-18)26-22(17)19-6-3-11-27(15-19)21(28)9-8-20-7-4-12-29-20/h2,4-5,7,10,12-14,19H,3,6,8-9,11,15-16H2,1H3.
What are the key properties of 1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 438.62 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 45238930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).