3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide

C21H31N3O5S — CID 26207316

IUPAC3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide
SMILESCOc1ccc(N(CCC(N)=O)CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H31N3O5S/c1-29-19-8-6-16(7-9-19)23(12-10-20(22)25)14-21(26)24(17-4-2-3-5-17)18-11-13-30(27,28)15-18/h6-9,17-18H,2-5,10-15H2,1H3,(H2,22,25)/t18-/m1/s1
InChIKeyGQLWFTKLNAPODA-GOSISDBHSA-N
MW437.56 g/mol
LogP1.34
Rot. Bonds9

About 3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide

3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide (PubChem CID 26207316) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is 3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide
PubChem CID26207316
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide
SMILESCOc1ccc(N(CCC(N)=O)CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H31N3O5S/c1-29-19-8-6-16(7-9-19)23(12-10-20(22)25)14-21(26)24(17-4-2-3-5-17)18-11-13-30(27,28)15-18/h6-9,17-18H,2-5,10-15H2,1H3,(H2,22,25)/t18-/m1/s1
InChIKeyGQLWFTKLNAPODA-GOSISDBHSA-N
XLogP1.34
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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
N-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)cyclohexanecarboxamide
CID 102565825
2-(4-acetylphenoxy)-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 30824688
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8925327
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
3-(N-[2-(N-ethyl-2-methylanilino)-2-oxoethyl]-4-methoxyanilino)propanamide
CID 24568550
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8837631
2-(4-cyanophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2576465
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416038
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416033

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide?
The IUPAC name of 3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide (CID 26207316) is 3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide.
What is the SMILES notation for 3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide?
The canonical SMILES for 3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide is COc1ccc(N(CCC(N)=O)CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide?
The InChIKey is GQLWFTKLNAPODA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-29-19-8-6-16(7-9-19)23(12-10-20(22)25)14-21(26)24(17-4-2-3-5-17)18-11-13-30(27,28)15-18/h6-9,17-18H,2-5,10-15H2,1H3,(H2,22,25)/t18-/m1/s1.
What are the key properties of 3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide?
3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide has a molecular weight of 437.56 g/mol, XLogP of 1.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide is sourced from PubChem (CID 26207316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).