N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide

C15H21ClN4O3S — CID 8546679

IUPACN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ccccn2)CC1)N[C@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C15H21ClN4O3S/c16-12-10-24(22,23)11-13(12)18-15(21)9-19-5-7-20(8-6-19)14-3-1-2-4-17-14/h1-4,12-13H,5-11H2,(H,18,21)/t12-,13+/m1/s1
InChIKeyAZVDYLRATDNZPS-OLZOCXBDSA-N
MW372.88 g/mol
LogP-0.28
Rot. Bonds4

About N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide (PubChem CID 8546679) has the molecular formula C15H21ClN4O3S and a molecular weight of 372.88 g/mol. Its IUPAC name is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
PubChem CID8546679
Molecular FormulaC15H21ClN4O3S
Molecular Weight372.88 g/mol
Exact Mass372.10
IUPAC NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ccccn2)CC1)N[C@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C15H21ClN4O3S/c16-12-10-24(22,23)11-13(12)18-15(21)9-19-5-7-20(8-6-19)14-3-1-2-4-17-14/h1-4,12-13H,5-11H2,(H,18,21)/t12-,13+/m1/s1
InChIKeyAZVDYLRATDNZPS-OLZOCXBDSA-N
XLogP-0.28
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725790
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530020
N-cycloheptyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4884816
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
CID 8591601
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587401
N-(4-aminocyclohexyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide;dihydrochloride
CID 119477889
N-(2-hydroxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 43509569
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 55463949
methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
2-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoic acid
CID 154746178
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 109004730

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide (CID 8546679) is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide is O=C(CN1CCN(c2ccccn2)CC1)N[C@H]1CS(=O)(=O)C[C@H]1Cl.
What is the InChIKey of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is AZVDYLRATDNZPS-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H21ClN4O3S/c16-12-10-24(22,23)11-13(12)18-15(21)9-19-5-7-20(8-6-19)14-3-1-2-4-17-14/h1-4,12-13H,5-11H2,(H,18,21)/t12-,13+/m1/s1.
What are the key properties of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 372.88 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 8546679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).