N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide

C22H26N2O4S — CID 89122668

IUPACN-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide
SMILESC#CC(=O)N(C1=CCC(OC)C(OC)=C1)C(C(=O)NC1CCCC1)c1cccs1
InChIInChI=1S/C22H26N2O4S/c1-4-20(25)24(16-11-12-17(27-2)18(14-16)28-3)21(19-10-7-13-29-19)22(26)23-15-8-5-6-9-15/h1,7,10-11,13-15,17,21H,5-6,8-9,12H2,2-3H3,(H,23,26)
InChIKeyVWBCIKOXZVPMJB-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.14
Rot. Bonds7

About N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide

N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide (PubChem CID 89122668) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide
PubChem CID89122668
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide
SMILESC#CC(=O)N(C1=CCC(OC)C(OC)=C1)C(C(=O)NC1CCCC1)c1cccs1
InChIInChI=1S/C22H26N2O4S/c1-4-20(25)24(16-11-12-17(27-2)18(14-16)28-3)21(19-10-7-13-29-19)22(26)23-15-8-5-6-9-15/h1,7,10-11,13-15,17,21H,5-6,8-9,12H2,2-3H3,(H,23,26)
InChIKeyVWBCIKOXZVPMJB-UHFFFAOYSA-N
XLogP3.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide
CID 45107430
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide
CID 88945967
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
CID 3216374
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 1441882
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4-methoxyphenyl)thiadiazole-4-carboxamide
CID 1467642
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide
CID 1083939
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-phenyl-1,2-oxazole-5-carboxamide
CID 1449878
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 3196629
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4-ethylphenyl)-2,2,2-trifluoroacetamide
CID 1458435
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
CID 3216369
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-phenylfuran-2-carboxamide
CID 1469205
(2S)-N-cyclopentyl-2-thiophen-2-yl-2-(2,4,6-trimethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 1435992

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide?
The IUPAC name of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide (CID 89122668) is N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide.
What is the SMILES notation for N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide?
The canonical SMILES for N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide is C#CC(=O)N(C1=CCC(OC)C(OC)=C1)C(C(=O)NC1CCCC1)c1cccs1.
What is the InChIKey of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide?
The InChIKey is VWBCIKOXZVPMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-20(25)24(16-11-12-17(27-2)18(14-16)28-3)21(19-10-7-13-29-19)22(26)23-15-8-5-6-9-15/h1,7,10-11,13-15,17,21H,5-6,8-9,12H2,2-3H3,(H,23,26).
What are the key properties of N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide?
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide has a molecular weight of 414.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4,5-dimethoxycyclohexa-1,5-dien-1-yl)prop-2-ynamide is sourced from PubChem (CID 89122668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).