N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide

C21H21N3O3S — CID 88945967

IUPACN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(N=O)c1)C(C(=O)NC1CCCCC1)c1cccs1
InChIInChI=1S/C21H21N3O3S/c1-2-19(25)24(17-11-6-10-16(14-17)23-27)20(18-12-7-13-28-18)21(26)22-15-8-4-3-5-9-15/h1,6-7,10-15,20H,3-5,8-9H2,(H,22,26)
InChIKeyCNOKAXZSTBRRJM-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.30
Rot. Bonds6

About N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide (PubChem CID 88945967) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide
PubChem CID88945967
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(N=O)c1)C(C(=O)NC1CCCCC1)c1cccs1
InChIInChI=1S/C21H21N3O3S/c1-2-19(25)24(17-11-6-10-16(14-17)23-27)20(18-12-7-13-28-18)21(26)22-15-8-4-3-5-9-15/h1,6-7,10-15,20H,3-5,8-9H2,(H,22,26)
InChIKeyCNOKAXZSTBRRJM-UHFFFAOYSA-N
XLogP4.30
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide
CID 45107430
N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide
CID 40782591
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-phenylpyridine-2-carboxamide
CID 1439570
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-fluorophenyl)thiadiazole-4-carboxamide
CID 1467629
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-phenylthiadiazole-4-carboxamide
CID 7404331
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-phenylthiadiazole-4-carboxamide
CID 7404330
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide
CID 89122668
N-[2-(cyclohexylamino)-1-(2,6-dichlorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241176
N-(3-acetylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]pyrazine-2-carboxamide
CID 43811532
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylphenyl)furan-2-carboxamide
CID 1469191
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241186
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-pyridin-3-ylpyridine-2-carboxamide
CID 3205928

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide (CID 88945967) is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide is C#CC(=O)N(c1cccc(N=O)c1)C(C(=O)NC1CCCCC1)c1cccs1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide?
The InChIKey is CNOKAXZSTBRRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-19(25)24(17-11-6-10-16(14-17)23-27)20(18-12-7-13-28-18)21(26)22-15-8-4-3-5-9-15/h1,6-7,10-15,20H,3-5,8-9H2,(H,22,26).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide?
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide has a molecular weight of 395.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide is sourced from PubChem (CID 88945967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).