N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

C21H30N4O2S — CID 30710024

IUPACN-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCCC(CC)[C@H](CNC(=O)c1c[nH]c(=S)n1-c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H30N4O2S/c1-3-16(4-2)18(24-10-12-27-13-11-24)14-22-20(26)19-15-23-21(28)25(19)17-8-6-5-7-9-17/h5-9,15-16,18H,3-4,10-14H2,1-2H3,(H,22,26)(H,23,28)/t18-/m0/s1
InChIKeyOTXBWYZHUGLUEH-SFHVURJKSA-N
MW402.56 g/mol
LogP3.40
Rot. Bonds8

About N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 30710024) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID30710024
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC NameN-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCCC(CC)[C@H](CNC(=O)c1c[nH]c(=S)n1-c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H30N4O2S/c1-3-16(4-2)18(24-10-12-27-13-11-24)14-22-20(26)19-15-23-21(28)25(19)17-8-6-5-7-9-17/h5-9,15-16,18H,3-4,10-14H2,1-2H3,(H,22,26)(H,23,28)/t18-/m0/s1
InChIKeyOTXBWYZHUGLUEH-SFHVURJKSA-N
XLogP3.40
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.40
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

N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24549422
N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 99701118
1-benzyl-N-(3-ethyl-2-morpholin-4-ylpentyl)pyrrole-2-carboxamide
CID 55585125
N-(3-ethyl-2-morpholin-4-ylpentyl)-4-phenylpiperazine-1-carboxamide
CID 42954539
2-chloro-N-(3-ethyl-2-morpholin-4-ylpentyl)benzamide
CID 75689586
N-(3-ethyl-2-morpholin-4-ylpentyl)-3-(methylsulfinylmethyl)benzamide
CID 134053135
N-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 134053109
2-amino-N-(3-ethyl-2-morpholin-4-ylpentyl)-2-phenylpropanamide
CID 120595092
3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24551430
N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 102560806
3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 17481881
N-(3-ethyl-2-morpholin-4-ylpentyl)-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46408746

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 30710024) is N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is CCC(CC)[C@H](CNC(=O)c1c[nH]c(=S)n1-c1ccccc1)N1CCOCC1.
What is the InChIKey of N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is OTXBWYZHUGLUEH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-3-16(4-2)18(24-10-12-27-13-11-24)14-22-20(26)19-15-23-21(28)25(19)17-8-6-5-7-9-17/h5-9,15-16,18H,3-4,10-14H2,1-2H3,(H,22,26)(H,23,28)/t18-/m0/s1.
What are the key properties of N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 30710024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).