(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide

C20H28N4O2S — CID 51960823

IUPAC(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide
SMILESCCC(=O)N1CCC[C@H](C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H28N4O2S/c1-3-18(25)24-11-6-7-14(13-24)20(26)23-17(10-12-27-2)19-21-15-8-4-5-9-16(15)22-19/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3,(H,21,22)(H,23,26)/t14-,17-/m0/s1
InChIKeyOCAALDVOUVSNEM-YOEHRIQHSA-N
MW388.54 g/mol
LogP3.12
Rot. Bonds7

About (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide

(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide (PubChem CID 51960823) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide
PubChem CID51960823
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide
SMILESCCC(=O)N1CCC[C@H](C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H28N4O2S/c1-3-18(25)24-11-6-7-14(13-24)20(26)23-17(10-12-27-2)19-21-15-8-4-5-9-16(15)22-19/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3,(H,21,22)(H,23,26)/t14-,17-/m0/s1
InChIKeyOCAALDVOUVSNEM-YOEHRIQHSA-N
XLogP3.12
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopentanecarboxamide
CID 2531246
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]piperidine-4-carboxamide;dihydrochloride
CID 119855269
3-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119855277
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide
CID 47066856
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46597252
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55938899
(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94040496
3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide
CID 2515814
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 5207218

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide (CID 51960823) is (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide is CCC(=O)N1CCC[C@H](C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)C1.
What is the InChIKey of (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide?
The InChIKey is OCAALDVOUVSNEM-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-3-18(25)24-11-6-7-14(13-24)20(26)23-17(10-12-27-2)19-21-15-8-4-5-9-16(15)22-19/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3,(H,21,22)(H,23,26)/t14-,17-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide?
(3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide has a molecular weight of 388.54 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-propanoylpiperidine-3-carboxamide is sourced from PubChem (CID 51960823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).