2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide

C22H31ClN2O3S — CID 60523416

IUPAC2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC(c1ccccc1Cl)N(CC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1)C1CC1
InChIInChI=1S/C22H31ClN2O3S/c1-16(20-8-4-5-9-21(20)23)24(17-10-11-17)14-22(26)25(18-6-2-3-7-18)19-12-13-29(27,28)15-19/h4-5,8-9,16-19H,2-3,6-7,10-15H2,1H3
InChIKeyKJWOWBJKZOPHQM-UHFFFAOYSA-N
MW439.02 g/mol
LogP3.82
Rot. Bonds7

About 2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide

2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 60523416) has the molecular formula C22H31ClN2O3S and a molecular weight of 439.02 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID60523416
Molecular FormulaC22H31ClN2O3S
Molecular Weight439.02 g/mol
Exact Mass438.17
IUPAC Name2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC(c1ccccc1Cl)N(CC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1)C1CC1
InChIInChI=1S/C22H31ClN2O3S/c1-16(20-8-4-5-9-21(20)23)24(17-10-11-17)14-22(26)25(18-6-2-3-7-18)19-12-13-29(27,28)15-19/h4-5,8-9,16-19H,2-3,6-7,10-15H2,1H3
InChIKeyKJWOWBJKZOPHQM-UHFFFAOYSA-N
XLogP3.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.02
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926546
2-[benzhydryl(methyl)amino]-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42913620
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[methyl(3-methylbutan-2-yl)amino]acetamide
CID 75414639
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 26004017
2-[benzyl(cyclobutylmethyl)amino]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 95344129
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 25362458
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate
CID 55316357
2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 98786584
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547223
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547224
2-(4-chlorophenyl)sulfanyl-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55390046
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 26006663

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 60523416) is 2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide is CC(c1ccccc1Cl)N(CC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1)C1CC1.
What is the InChIKey of 2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is KJWOWBJKZOPHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3S/c1-16(20-8-4-5-9-21(20)23)24(17-10-11-17)14-22(26)25(18-6-2-3-7-18)19-12-13-29(27,28)15-19/h4-5,8-9,16-19H,2-3,6-7,10-15H2,1H3.
What are the key properties of 2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 439.02 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 60523416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).