N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide

C13H15N3O2S — CID 111698305

IUPACN-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC1(O)CCSC1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C13H15N3O2S/c17-12(14-6-13(18)3-4-19-7-13)9-1-2-10-11(5-9)16-8-15-10/h1-2,5,8,18H,3-4,6-7H2,(H,14,17)(H,15,16)
InChIKeyYUKRYPAPDIIUMS-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.16
Rot. Bonds3

About N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide

N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 111698305) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide
PubChem CID111698305
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC1(O)CCSC1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C13H15N3O2S/c17-12(14-6-13(18)3-4-19-7-13)9-1-2-10-11(5-9)16-8-15-10/h1-2,5,8,18H,3-4,6-7H2,(H,14,17)(H,15,16)
InChIKeyYUKRYPAPDIIUMS-UHFFFAOYSA-N
XLogP1.16
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3H-benzimidazole-5-carboxamide
CID 115701405
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
N-[(4-hydroxythian-4-yl)methyl]-1H-indole-6-carboxamide
CID 111484943
2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-4-carboxamide
CID 111597214
N-[(2-methylcyclopentyl)methyl]-3H-benzimidazole-5-carboxamide
CID 107420236
N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 151125150
N-[(3-hydroxythiolan-3-yl)methyl]-6-pyrrol-1-ylpyridine-3-carboxamide
CID 111970532
3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827
4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride
CID 162475318
N-(3-carbamoylphenyl)-3H-benzimidazole-5-carboxamide
CID 60630265

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide (CID 111698305) is N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide is O=C(NCC1(O)CCSC1)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is YUKRYPAPDIIUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c17-12(14-6-13(18)3-4-19-7-13)9-1-2-10-11(5-9)16-8-15-10/h1-2,5,8,18H,3-4,6-7H2,(H,14,17)(H,15,16).
What are the key properties of N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide?
N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 277.35 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxythiolan-3-yl)methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 111698305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).