4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide

C20H28N4O4S — CID 47032782

IUPAC4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1N1CCCC1)N1CCN(C(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H28N4O4S/c25-19(16-7-14-29(27,28)15-16)23-10-12-24(13-11-23)20(26)21-17-5-1-2-6-18(17)22-8-3-4-9-22/h1-2,5-6,16H,3-4,7-15H2,(H,21,26)
InChIKeyGWIANJIBHHGXHG-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.40
Rot. Bonds3

About 4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide

4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide (PubChem CID 47032782) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
PubChem CID47032782
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1N1CCCC1)N1CCN(C(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H28N4O4S/c25-19(16-7-14-29(27,28)15-16)23-10-12-24(13-11-23)20(26)21-17-5-1-2-6-18(17)22-8-3-4-9-22/h1-2,5-6,16H,3-4,7-15H2,(H,21,26)
InChIKeyGWIANJIBHHGXHG-UHFFFAOYSA-N
XLogP1.40
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
1,1-dioxo-N-(2-piperidin-1-ylphenyl)thian-4-amine
CID 43511595
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653
(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 56809257
4-(cyclopropanecarbonyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 47032802
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 9087044
[4-(benzenesulfonyl)piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 9087043
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 118765457
[4-(3-chlorophenyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17419992
[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 25328346
N-(5-chloro-2-piperidin-1-ylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 16566635
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 95235125

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide (CID 47032782) is 4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide is O=C(Nc1ccccc1N1CCCC1)N1CCN(C(=O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
The InChIKey is GWIANJIBHHGXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c25-19(16-7-14-29(27,28)15-16)23-10-12-24(13-11-23)20(26)21-17-5-1-2-6-18(17)22-8-3-4-9-22/h1-2,5-6,16H,3-4,7-15H2,(H,21,26).
What are the key properties of 4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolane-3-carbonyl)-N-(2-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 47032782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).