3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide

C23H31N3O4S — CID 163505745

IUPAC3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
SMILES[H]/N=C(\C=C/NCC(C)(C)O)NC(=O)C(CC1CCCC1)c1ccc2c(c1)C=CS2(=O)=O
InChIInChI=1S/C23H31N3O4S/c1-23(2,28)15-25-11-9-21(24)26-22(27)19(13-16-5-3-4-6-16)17-7-8-20-18(14-17)10-12-31(20,29)30/h7-12,14,16,19,25,28H,3-6,13,15H2,1-2H3,(H2,24,26,27)/b11-9-
InChIKeyCYKMZGUHWLTMFS-LUAWRHEFSA-N
MW445.59 g/mol
LogP3.08
Rot. Bonds8

About 3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide

3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide (PubChem CID 163505745) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
PubChem CID163505745
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
SMILES[H]/N=C(\C=C/NCC(C)(C)O)NC(=O)C(CC1CCCC1)c1ccc2c(c1)C=CS2(=O)=O
InChIInChI=1S/C23H31N3O4S/c1-23(2,28)15-25-11-9-21(24)26-22(27)19(13-16-5-3-4-6-16)17-7-8-20-18(14-17)10-12-31(20,29)30/h7-12,14,16,19,25,28H,3-6,13,15H2,1-2H3,(H2,24,26,27)/b11-9-
InChIKeyCYKMZGUHWLTMFS-LUAWRHEFSA-N
XLogP3.08
TPSA119.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
CID 143878706
(2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
CID 143878550
3-cyclopentyl-N-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-2-[4-(trifluoromethylsulfanyl)phenyl]propanamide;ethane
CID 142018470
3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 46223569
2-(4-bromophenyl)-3-cyclohexyl-N-(methylcarbamoyl)propanamide
CID 142018491
methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]carbamoylamino]propanoate
CID 151469580
N-carbamoyl-3-cyclopropyl-2-(3,4-dichlorophenyl)propanamide
CID 18626628
3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-N-quinolin-2-ylpropanamide
CID 10300058
3-cyclopentyl-2-(3,4-dichlorophenyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 67189739
3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid
CID 22315128
2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
CID 18626638
3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 151361842

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
The IUPAC name of 3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide (CID 163505745) is 3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide.
What is the SMILES notation for 3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
The canonical SMILES for 3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide is [H]/N=C(\C=C/NCC(C)(C)O)NC(=O)C(CC1CCCC1)c1ccc2c(c1)C=CS2(=O)=O.
What is the InChIKey of 3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
The InChIKey is CYKMZGUHWLTMFS-LUAWRHEFSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-23(2,28)15-25-11-9-21(24)26-22(27)19(13-16-5-3-4-6-16)17-7-8-20-18(14-17)10-12-31(20,29)30/h7-12,14,16,19,25,28H,3-6,13,15H2,1-2H3,(H2,24,26,27)/b11-9-.
What are the key properties of 3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide has a molecular weight of 445.59 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide is sourced from PubChem (CID 163505745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).