N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide

C21H20F2N2O2S — CID 45107430

IUPACN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(F)c(F)c1)C(C(=O)NC1CCCCC1)c1cccs1
InChIInChI=1S/C21H20F2N2O2S/c1-2-19(26)25(15-10-11-16(22)17(23)13-15)20(18-9-6-12-28-18)21(27)24-14-7-4-3-5-8-14/h1,6,9-14,20H,3-5,7-8H2,(H,24,27)
InChIKeySLFLLWPITFETEW-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.18
Rot. Bonds5

About N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide (PubChem CID 45107430) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide
PubChem CID45107430
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(F)c(F)c1)C(C(=O)NC1CCCCC1)c1cccs1
InChIInChI=1S/C21H20F2N2O2S/c1-2-19(26)25(15-10-11-16(22)17(23)13-15)20(18-9-6-12-28-18)21(27)24-14-7-4-3-5-8-14/h1,6,9-14,20H,3-5,7-8H2,(H,24,27)
InChIKeySLFLLWPITFETEW-UHFFFAOYSA-N
XLogP4.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-nitrosophenyl)prop-2-ynamide
CID 88945967
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-fluoro-4-methylphenyl)acetamide
CID 1083909
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 25410008
N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]furan-2-carboxamide
CID 1469150
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide
CID 3215987
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
CID 3216369
(2R)-N-cyclopentyl-2-(4-fluoro-N-(2-thiophen-2-ylacetyl)anilino)-2-thiophen-2-ylacetamide
CID 1435964
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1083904
N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide
CID 1466125
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-fluorophenyl)thiadiazole-4-carboxamide
CID 1467629
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide
CID 89122668
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4-ethylphenyl)-2,2,2-trifluoroacetamide
CID 1458435

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide (CID 45107430) is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide is C#CC(=O)N(c1ccc(F)c(F)c1)C(C(=O)NC1CCCCC1)c1cccs1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide?
The InChIKey is SLFLLWPITFETEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c1-2-19(26)25(15-10-11-16(22)17(23)13-15)20(18-9-6-12-28-18)21(27)24-14-7-4-3-5-8-14/h1,6,9-14,20H,3-5,7-8H2,(H,24,27).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide?
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide has a molecular weight of 402.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide is sourced from PubChem (CID 45107430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).