N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C21H32ClN3O3S — CID 25329385

IUPACN-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@@H](C)N(C(=O)CN1CCN(c2cc(Cl)ccc2C)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H32ClN3O3S/c1-4-17(3)25(19-7-12-29(27,28)15-19)21(26)14-23-8-10-24(11-9-23)20-13-18(22)6-5-16(20)2/h5-6,13,17,19H,4,7-12,14-15H2,1-3H3/t17-,19-/m1/s1
InChIKeySJMLUKAFCKMRIZ-IEBWSBKVSA-N
MW442.03 g/mol
LogP2.58
Rot. Bonds6

About N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 25329385) has the molecular formula C21H32ClN3O3S and a molecular weight of 442.03 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID25329385
Molecular FormulaC21H32ClN3O3S
Molecular Weight442.03 g/mol
Exact Mass441.19
IUPAC NameN-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@@H](C)N(C(=O)CN1CCN(c2cc(Cl)ccc2C)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H32ClN3O3S/c1-4-17(3)25(19-7-12-29(27,28)15-19)21(26)14-23-8-10-24(11-9-23)20-13-18(22)6-5-16(20)2/h5-6,13,17,19H,4,7-12,14-15H2,1-3H3/t17-,19-/m1/s1
InChIKeySJMLUKAFCKMRIZ-IEBWSBKVSA-N
XLogP2.58
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.03
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 25355362
N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8986471
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 4120374
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30725926
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528670
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78894567
N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7802151
N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102565863
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55382251
2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4876732
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647056

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 25329385) is N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CC[C@@H](C)N(C(=O)CN1CCN(c2cc(Cl)ccc2C)CC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is SJMLUKAFCKMRIZ-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H32ClN3O3S/c1-4-17(3)25(19-7-12-29(27,28)15-19)21(26)14-23-8-10-24(11-9-23)20-13-18(22)6-5-16(20)2/h5-6,13,17,19H,4,7-12,14-15H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 442.03 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 25329385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).