N-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride

C14H19ClN2OS2 — CID 119272597

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(C2SCCS2)c1)C1CCCN1
InChIInChI=1S/C14H18N2OS2.ClH/c17-13(12-5-2-6-15-12)16-11-4-1-3-10(9-11)14-18-7-8-19-14;/h1,3-4,9,12,14-15H,2,5-8H2,(H,16,17);1H
InChIKeyIRTWELNWHGXYKV-UHFFFAOYSA-N
MW330.91 g/mol
LogP3.28
Rot. Bonds3

About N-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride

N-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119272597) has the molecular formula C14H19ClN2OS2 and a molecular weight of 330.91 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID119272597
Molecular FormulaC14H19ClN2OS2
Molecular Weight330.91 g/mol
Exact Mass330.06
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(C2SCCS2)c1)C1CCCN1
InChIInChI=1S/C14H18N2OS2.ClH/c17-13(12-5-2-6-15-12)16-11-4-1-3-10(9-11)14-18-7-8-19-14;/h1,3-4,9,12,14-15H,2,5-8H2,(H,16,17);1H
InChIKeyIRTWELNWHGXYKV-UHFFFAOYSA-N
XLogP3.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.91
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminophenyl)pyrrolidine-2-carboxamide
CID 110481304
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CID 22691460
N-[3-(1,3-dioxolan-2-yl)phenyl]piperidine-2-carboxamide
CID 106911956
(2R)-N-(3-cyanophenyl)pyrrolidine-2-carboxamide
CID 104900460
(2R)-N-(3-chlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119671014
(2S)-N-[3-(dimethylamino)phenyl]pyrrolidine-2-carboxamide
CID 113297589
(2S)-N-phenylpiperidine-2-carboxamide;hydrochloride
CID 68574355
N-(3-bromophenyl)piperidine-2-carboxamide
CID 18073202
N-[3-(2-methylpropanoylamino)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119281759
N-[3-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 60711040
(2S)-N-[3-(methoxymethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119288736

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride (CID 119272597) is N-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(Nc1cccc(C2SCCS2)c1)C1CCCN1.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is IRTWELNWHGXYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS2.ClH/c17-13(12-5-2-6-15-12)16-11-4-1-3-10(9-11)14-18-7-8-19-14;/h1,3-4,9,12,14-15H,2,5-8H2,(H,16,17);1H.
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
N-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 330.91 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119272597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).