(2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one

C19H27N3OS — CID 95348209

IUPAC(2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCS[C@H](C)C(=O)N1CCC[C@H](c2nc3ccccc3n2C(C)C)C1
InChIInChI=1S/C19H27N3OS/c1-13(2)22-17-10-6-5-9-16(17)20-18(22)15-8-7-11-21(12-15)19(23)14(3)24-4/h5-6,9-10,13-15H,7-8,11-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyPBDHKXLLWKTACB-CABCVRRESA-N
MW345.51 g/mol
LogP4.07
Rot. Bonds4

About (2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one

(2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 95348209) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is (2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID95348209
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name(2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCS[C@H](C)C(=O)N1CCC[C@H](c2nc3ccccc3n2C(C)C)C1
InChIInChI=1S/C19H27N3OS/c1-13(2)22-17-10-6-5-9-16(17)20-18(22)15-8-7-11-21(12-15)19(23)14(3)24-4/h5-6,9-10,13-15H,7-8,11-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyPBDHKXLLWKTACB-CABCVRRESA-N
XLogP4.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-1-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 119887256
2-methyl-3-(methylamino)-1-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119887263
2-(methylamino)-1-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]ethanone
CID 120704503
[(2R)-piperidin-2-yl]-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 119887232
cyclopenten-1-yl-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 102559687
[(2S,4S)-2-methylpiperidin-4-yl]-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 120636549
3-piperidin-4-yl-1-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119887269
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
4-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]butanoic acid
CID 119958693
[2-(dimethylamino)-4-pyridinyl]-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 146361758
(5-ethyl-1H-imidazol-4-yl)-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 154844185
1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone
CID 92628115

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one (CID 95348209) is (2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one is CS[C@H](C)C(=O)N1CCC[C@H](c2nc3ccccc3n2C(C)C)C1.
What is the InChIKey of (2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is PBDHKXLLWKTACB-CABCVRRESA-N. The full InChI is InChI=1S/C19H27N3OS/c1-13(2)22-17-10-6-5-9-16(17)20-18(22)15-8-7-11-21(12-15)19(23)14(3)24-4/h5-6,9-10,13-15H,7-8,11-12H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of (2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one?
(2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 345.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95348209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).