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

C22H24N4O2S — CID 24549422

IUPACN-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCc1ccccc1CN1CCOCC1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C22H24N4O2S/c27-21(20-15-24-22(29)26(20)19-8-2-1-3-9-19)23-14-17-6-4-5-7-18(17)16-25-10-12-28-13-11-25/h1-9,15H,10-14,16H2,(H,23,27)(H,24,29)
InChIKeyXUWFBIYABAZJFA-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.30
Rot. Bonds6

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

N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 24549422) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID24549422
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCc1ccccc1CN1CCOCC1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C22H24N4O2S/c27-21(20-15-24-22(29)26(20)19-8-2-1-3-9-19)23-14-17-6-4-5-7-18(17)16-25-10-12-28-13-11-25/h1-9,15H,10-14,16H2,(H,23,27)(H,24,29)
InChIKeyXUWFBIYABAZJFA-UHFFFAOYSA-N
XLogP3.30
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 17481881
N-[[2-(methoxymethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32604397
N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 30710024
N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 102560806
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-phenylbenzamide
CID 31961123
N-[(2-ethoxy-3-pyridinyl)methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 38538666
3-bromo-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 9481167
N-[(3-methylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32988332
3,5-dimethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 31787078
4-tert-butyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 9481155
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 24549403

Frequently Asked Questions

What is the IUPAC name of N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 24549422) is N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is O=C(NCc1ccccc1CN1CCOCC1)c1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is XUWFBIYABAZJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c27-21(20-15-24-22(29)26(20)19-8-2-1-3-9-19)23-14-17-6-4-5-7-18(17)16-25-10-12-28-13-11-25/h1-9,15H,10-14,16H2,(H,23,27)(H,24,29).
What are the key properties of N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 24549422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).