1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone

C18H17N3OS — CID 124957234

IUPAC1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C18H17N3OS/c22-18(17-10-13-4-1-2-6-16(13)23-17)21-9-3-5-14(11-21)15-7-8-19-12-20-15/h1-2,4,6-8,10,12,14H,3,5,9,11H2/t14-/m0/s1
InChIKeyFXJRWDPWDSBVGV-AWEZNQCLSA-N
MW323.42 g/mol
LogP3.71
Rot. Bonds2

About 1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone

1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone (PubChem CID 124957234) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
PubChem CID124957234
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C18H17N3OS/c22-18(17-10-13-4-1-2-6-16(13)23-17)21-9-3-5-14(11-21)15-7-8-19-12-20-15/h1-2,4,6-8,10,12,14H,3,5,9,11H2/t14-/m0/s1
InChIKeyFXJRWDPWDSBVGV-AWEZNQCLSA-N
XLogP3.71
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzothiophen-2-yl-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 119103885
1H-indol-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 26341767
1-benzothiophen-2-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122160949
1-benzothiophen-2-yl-[3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]methanone
CID 110104156
1-benzothiophen-2-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471376
1-benzothiophen-2-yl-[(2R)-2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methanone
CID 124940586
methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919503
(1-methylpyrazol-4-yl)-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 95845824
[(3S)-1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-(4-fluorophenyl)methanone
CID 69453906
1-benzothiophen-2-yl-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124892674
[3-(2-aminoethyl)piperidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 120727554
[2-(4-fluorophenyl)phenyl]-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 99994862

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone (CID 124957234) is 1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone is O=C(c1cc2ccccc2s1)N1CCC[C@H](c2ccncn2)C1.
What is the InChIKey of 1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone?
The InChIKey is FXJRWDPWDSBVGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17N3OS/c22-18(17-10-13-4-1-2-6-16(13)23-17)21-9-3-5-14(11-21)15-7-8-19-12-20-15/h1-2,4,6-8,10,12,14H,3,5,9,11H2/t14-/m0/s1.
What are the key properties of 1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone?
1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone has a molecular weight of 323.42 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 124957234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).