3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide

C23H26N4OS — CID 17481881

IUPAC3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCc1ccccc1CN1CCCCC1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C23H26N4OS/c28-22(21-16-25-23(29)27(21)20-11-3-1-4-12-20)24-15-18-9-5-6-10-19(18)17-26-13-7-2-8-14-26/h1,3-6,9-12,16H,2,7-8,13-15,17H2,(H,24,28)(H,25,29)
InChIKeyFJGKMVHUEDBGOG-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.45
Rot. Bonds6

About 3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide

3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 17481881) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID17481881
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCc1ccccc1CN1CCCCC1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C23H26N4OS/c28-22(21-16-25-23(29)27(21)20-11-3-1-4-12-20)24-15-18-9-5-6-10-19(18)17-26-13-7-2-8-14-26/h1,3-6,9-12,16H,2,7-8,13-15,17H2,(H,24,28)(H,25,29)
InChIKeyFJGKMVHUEDBGOG-UHFFFAOYSA-N
XLogP4.45
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24551430
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24549422
N-[[2-(methoxymethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32604397
N-[(2-ethoxy-3-pyridinyl)methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 38538666
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 31644651
N-[(3-methylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32988332
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-4-pyrazol-1-ylbenzamide
CID 9069207
N-[2-oxo-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]ethyl]-2-phenylacetamide
CID 41438782
N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 27666504
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 18119049
N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 102560806
N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 30710024

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of 3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 17481881) is 3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for 3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for 3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide is O=C(NCc1ccccc1CN1CCCCC1)c1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is FJGKMVHUEDBGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c28-22(21-16-25-23(29)27(21)20-11-3-1-4-12-20)24-15-18-9-5-6-10-19(18)17-26-13-7-2-8-14-26/h1,3-6,9-12,16H,2,7-8,13-15,17H2,(H,24,28)(H,25,29).
What are the key properties of 3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 406.56 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 17481881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).