N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide

C22H34N3O3S+ — CID 9029659

IUPACN-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1ccccc1N1CC[NH+](CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H33N3O3S/c1-18-6-2-5-9-21(18)24-13-11-23(12-14-24)16-22(26)25(19-7-3-4-8-19)20-10-15-29(27,28)17-20/h2,5-6,9,19-20H,3-4,7-8,10-17H2,1H3/p+1/t20-/m1/s1
InChIKeyRIYJSGCXJPVMDJ-HXUWFJFHSA-O
MW420.60 g/mol
LogP0.66
Rot. Bonds5

About N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide

N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 9029659) has the molecular formula C22H34N3O3S+ and a molecular weight of 420.60 g/mol. Its IUPAC name is N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID9029659
Molecular FormulaC22H34N3O3S+
Molecular Weight420.60 g/mol
Exact Mass420.23
IUPAC NameN-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1ccccc1N1CC[NH+](CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H33N3O3S/c1-18-6-2-5-9-21(18)24-13-11-23(12-14-24)16-22(26)25(19-7-3-4-8-19)20-10-15-29(27,28)17-20/h2,5-6,9,19-20H,3-4,7-8,10-17H2,1H3/p+1/t20-/m1/s1
InChIKeyRIYJSGCXJPVMDJ-HXUWFJFHSA-O
XLogP0.66
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 9027639
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528670
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 84602964
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694442
N-cyclopentyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 31320614
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-2-pyridinyl)oxy]acetamide
CID 136529605
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
CID 86953436
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7602054
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8686003
2-(2-chloro-5-methylphenoxy)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 46824899
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51727046
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide (CID 9029659) is N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide is Cc1ccccc1N1CC[NH+](CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is RIYJSGCXJPVMDJ-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H33N3O3S/c1-18-6-2-5-9-21(18)24-13-11-23(12-14-24)16-22(26)25(19-7-3-4-8-19)20-10-15-29(27,28)17-20/h2,5-6,9,19-20H,3-4,7-8,10-17H2,1H3/p+1/t20-/m1/s1.
What are the key properties of N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide?
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 420.60 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9029659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).