(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide

C17H24N2O3S — CID 95254525

IUPAC(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
SMILESO=C(NCc1ccccc1CN1CCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O3S/c20-17(16-7-10-23(21,22)13-16)18-11-14-5-1-2-6-15(14)12-19-8-3-4-9-19/h1-2,5-6,16H,3-4,7-13H2,(H,18,20)/t16-/m1/s1
InChIKeyWEZGYDMAVZRCTL-MRXNPFEDSA-N
MW336.46 g/mol
LogP1.33
Rot. Bonds5

About (3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide

(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide (PubChem CID 95254525) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
PubChem CID95254525
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
SMILESO=C(NCc1ccccc1CN1CCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O3S/c20-17(16-7-10-23(21,22)13-16)18-11-14-5-1-2-6-15(14)12-19-8-3-4-9-19/h1-2,5-6,16H,3-4,7-13H2,(H,18,20)/t16-/m1/s1
InChIKeyWEZGYDMAVZRCTL-MRXNPFEDSA-N
XLogP1.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 55714786
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119836564
(1S)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 31644447
(3R)-1-acetyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 94434549
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 119836618
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377
N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47160065
(3S)-3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 95342259
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18156664
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 95568602
1-[(4-fluorophenyl)methyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133204271

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide?
The IUPAC name of (3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide (CID 95254525) is (3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide.
What is the SMILES notation for (3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide?
The canonical SMILES for (3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide is O=C(NCc1ccccc1CN1CCCC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide?
The InChIKey is WEZGYDMAVZRCTL-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-17(16-7-10-23(21,22)13-16)18-11-14-5-1-2-6-15(14)12-19-8-3-4-9-19/h1-2,5-6,16H,3-4,7-13H2,(H,18,20)/t16-/m1/s1.
What are the key properties of (3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide?
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide is sourced from PubChem (CID 95254525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).