N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide

C14H17N3O2S — CID 78887793

IUPACN-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide
SMILESCSc1nccn1-c1ccc(C(=O)NCCCO)cc1
InChIInChI=1S/C14H17N3O2S/c1-20-14-16-8-9-17(14)12-5-3-11(4-6-12)13(19)15-7-2-10-18/h3-6,8-9,18H,2,7,10H2,1H3,(H,15,19)
InChIKeyVGOIKGQBDUSRQZ-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.71
Rot. Bonds6

About N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide

N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide (PubChem CID 78887793) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide
PubChem CID78887793
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide
SMILESCSc1nccn1-c1ccc(C(=O)NCCCO)cc1
InChIInChI=1S/C14H17N3O2S/c1-20-14-16-8-9-17(14)12-5-3-11(4-6-12)13(19)15-7-2-10-18/h3-6,8-9,18H,2,7,10H2,1H3,(H,15,19)
InChIKeyVGOIKGQBDUSRQZ-UHFFFAOYSA-N
XLogP1.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]ethyl]furan-2-carboxamide
CID 55775678
N-[(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-(2-methylsulfanylimidazol-1-yl)benzamide
CID 95787672
N-[2-[(4-hydroxybenzoyl)amino]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55868220
N-butyl-4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082358
N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082361
4-(2-methylsulfanylimidazol-1-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
CID 55777798
1-[4-[3-[[4-(2-dithiocarboxyimidazol-1-yl)benzoyl]amino]propylcarbamoyl]phenyl]imidazole-2-carbodithioic acid
CID 118428602
3-(2-methylsulfanylimidazol-1-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55931176
4-(2-methylsulfanylimidazol-1-yl)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]benzamide
CID 60604611
3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 47045716
N-(6-hydroxyhexyl)-4-(methylsulfanylmethyl)benzamide
CID 103919178
4-(2-methylsulfanylimidazol-1-yl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 78888342

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide?
The IUPAC name of N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide (CID 78887793) is N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide.
What is the SMILES notation for N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide?
The canonical SMILES for N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide is CSc1nccn1-c1ccc(C(=O)NCCCO)cc1.
What is the InChIKey of N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide?
The InChIKey is VGOIKGQBDUSRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-20-14-16-8-9-17(14)12-5-3-11(4-6-12)13(19)15-7-2-10-18/h3-6,8-9,18H,2,7,10H2,1H3,(H,15,19).
What are the key properties of N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide?
N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide has a molecular weight of 291.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-4-(2-methylsulfanylimidazol-1-yl)benzamide is sourced from PubChem (CID 78887793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).