2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

C21H27N3O4S — CID 56574767

IUPAC2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
SMILESC#CCN(CC(=O)NCc1ccc(C(=O)N2CCCC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H27N3O4S/c1-2-10-24(19-9-13-29(27,28)16-19)15-20(25)22-14-17-5-7-18(8-6-17)21(26)23-11-3-4-12-23/h1,5-8,19H,3-4,9-16H2,(H,22,25)
InChIKeyADTYXMNLBSCGIU-UHFFFAOYSA-N
MW417.53 g/mol
LogP0.66
Rot. Bonds7

About 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (PubChem CID 56574767) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
PubChem CID56574767
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
SMILESC#CCN(CC(=O)NCc1ccc(C(=O)N2CCCC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H27N3O4S/c1-2-10-24(19-9-13-29(27,28)16-19)15-20(25)22-14-17-5-7-18(8-6-17)21(26)23-11-3-4-12-23/h1,5-8,19H,3-4,9-16H2,(H,22,25)
InChIKeyADTYXMNLBSCGIU-UHFFFAOYSA-N
XLogP0.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 45479079
2-[cyclopentyl(furan-2-ylmethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 55828900
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide
CID 56540953
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide
CID 56541083
2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159694
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide
CID 18119554
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046113
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051668
(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 95139501
2-[(4-chlorophenyl)methyl-methylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 38180894
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 108996895
N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide
CID 56541246

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (CID 56574767) is 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is C#CCN(CC(=O)NCc1ccc(C(=O)N2CCCC2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The InChIKey is ADTYXMNLBSCGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-2-10-24(19-9-13-29(27,28)16-19)15-20(25)22-14-17-5-7-18(8-6-17)21(26)23-11-3-4-12-23/h1,5-8,19H,3-4,9-16H2,(H,22,25).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is sourced from PubChem (CID 56574767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).