(2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide

C17H24N4OS — CID 95771576

IUPAC(2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide
SMILESC[C@@H]1[C@@H](C)SCCN1C(=O)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H24N4OS/c1-12-13(2)23-11-10-21(12)17(22)18-9-5-8-16-19-14-6-3-4-7-15(14)20-16/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,18,22)(H,19,20)/t12-,13-/m1/s1
InChIKeyVMCREPQMSKUDSZ-CHWSQXEVSA-N
MW332.47 g/mol
LogP3.03
Rot. Bonds4

About (2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide

(2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide (PubChem CID 95771576) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is (2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide
PubChem CID95771576
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name(2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide
SMILESC[C@@H]1[C@@H](C)SCCN1C(=O)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H24N4OS/c1-12-13(2)23-11-10-21(12)17(22)18-9-5-8-16-19-14-6-3-4-7-15(14)20-16/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,18,22)(H,19,20)/t12-,13-/m1/s1
InChIKeyVMCREPQMSKUDSZ-CHWSQXEVSA-N
XLogP3.03
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 86800699
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide
CID 136534323
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
(3R)-1-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-methylpiperidine-1,3-dicarboxamide
CID 99584356
1-N-[3-(1H-benzimidazol-2-yl)propyl]piperidine-1,4-dicarboxamide
CID 56807296
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-hydroxyethyl)pyrrolidine-1-carboxamide
CID 91661880
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
1-amino-N-[3-(1H-benzimidazol-2-yl)propyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119838245
N-[3-(1H-benzimidazol-2-yl)propyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 55909912
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-chlorobenzoyl)piperazine-1-carboxamide
CID 112815362
N-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-4-phenylpiperidine-4-carboxamide
CID 118768183
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 29303573

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide?
The IUPAC name of (2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide (CID 95771576) is (2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide.
What is the SMILES notation for (2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide?
The canonical SMILES for (2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide is C[C@@H]1[C@@H](C)SCCN1C(=O)NCCCc1nc2ccccc2[nH]1.
What is the InChIKey of (2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide?
The InChIKey is VMCREPQMSKUDSZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-12-13(2)23-11-10-21(12)17(22)18-9-5-8-16-19-14-6-3-4-7-15(14)20-16/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,18,22)(H,19,20)/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide?
(2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide is sourced from PubChem (CID 95771576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).