(1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone

C15H27N3O4S — CID 155983604

IUPAC(1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(CC2(O)CCN(C(=O)C3CCS(=O)(=O)C3)C2)CC1
InChIInChI=1S/C15H27N3O4S/c1-16-5-7-17(8-6-16)11-15(20)3-4-18(12-15)14(19)13-2-9-23(21,22)10-13/h13,20H,2-12H2,1H3
InChIKeyVZQSIXYUTCOUFI-UHFFFAOYSA-N
MW345.47 g/mol
LogP-1.37
Rot. Bonds3

About (1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone

(1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 155983604) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID155983604
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC Name(1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(CC2(O)CCN(C(=O)C3CCS(=O)(=O)C3)C2)CC1
InChIInChI=1S/C15H27N3O4S/c1-16-5-7-17(8-6-16)11-15(20)3-4-18(12-15)14(19)13-2-9-23(21,22)10-13/h13,20H,2-12H2,1H3
InChIKeyVZQSIXYUTCOUFI-UHFFFAOYSA-N
XLogP-1.37
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146844
(1,2-dimethylpiperidin-2-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 110259193
N-[1-[[(3R)-1-(cyclopropanecarbonyl)-3-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]acetamide
CID 124997633
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 107159946
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
N-[1-[[(3S)-3-hydroxy-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]acetamide
CID 124990593
(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 125003041
[2-(dimethylamino)pyrimidin-5-yl]-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 124976429
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653
3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid
CID 62216122
[(3S)-1,1-dioxothiolan-3-yl]-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 125003549
(1,1-dioxothiolan-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029559

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 155983604) is (1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is CN1CCN(CC2(O)CCN(C(=O)C3CCS(=O)(=O)C3)C2)CC1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is VZQSIXYUTCOUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-16-5-7-17(8-6-16)11-15(20)3-4-18(12-15)14(19)13-2-9-23(21,22)10-13/h13,20H,2-12H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
(1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 345.47 g/mol, XLogP of -1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155983604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).