N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide

C22H26N4OS — CID 26000412

IUPACN-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide
SMILESCCn1c(=S)n(CN2CCC(NC(=O)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C22H26N4OS/c1-2-25-19-10-6-7-11-20(19)26(22(25)28)16-24-14-12-18(13-15-24)23-21(27)17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,23,27)
InChIKeyJWEHRZHDCASMDL-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.04
Rot. Bonds5

About N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide

N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide (PubChem CID 26000412) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide
PubChem CID26000412
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide
SMILESCCn1c(=S)n(CN2CCC(NC(=O)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C22H26N4OS/c1-2-25-19-10-6-7-11-20(19)26(22(25)28)16-24-14-12-18(13-15-24)23-21(27)17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,23,27)
InChIKeyJWEHRZHDCASMDL-UHFFFAOYSA-N
XLogP4.04
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide
CID 17466400
N-[1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperidin-4-yl]benzamide
CID 17461272
N-[1-(benzimidazol-1-ylmethyl)piperidin-4-yl]benzamide
CID 18142091
N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide
CID 17479548
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
N-[1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperidin-4-yl]benzamide
CID 33108267
N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 26000617
N-[1-[2-oxo-2-(pentan-2-ylamino)ethyl]piperidin-4-yl]benzamide
CID 18131571
N-[1-[[3-(2,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 18285209
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497
N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide
CID 42887911

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide (CID 26000412) is N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide is CCn1c(=S)n(CN2CCC(NC(=O)c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide?
The InChIKey is JWEHRZHDCASMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-2-25-19-10-6-7-11-20(19)26(22(25)28)16-24-14-12-18(13-15-24)23-21(27)17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,23,27).
What are the key properties of N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide?
N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide has a molecular weight of 394.54 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 26000412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).