(1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide

C21H26N2O2S2 — CID 26002265

IUPAC(1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
SMILESO=C(Nc1cccc(N2CCCC2=O)c1)C1C[C@H]2CC[C@@H](C1)C21SCCS1
InChIInChI=1S/C21H26N2O2S2/c24-19-5-2-8-23(19)18-4-1-3-17(13-18)22-20(25)14-11-15-6-7-16(12-14)21(15)26-9-10-27-21/h1,3-4,13-16H,2,5-12H2,(H,22,25)/t14?,15-,16+
InChIKeyAVLCSBQBLJMROK-MQVJKMGUSA-N
MW402.59 g/mol
LogP4.36
Rot. Bonds3

About (1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide

(1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide (PubChem CID 26002265) has the molecular formula C21H26N2O2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is (1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide.

Molecular Properties

Compound Name(1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
PubChem CID26002265
Molecular FormulaC21H26N2O2S2
Molecular Weight402.59 g/mol
Exact Mass402.14
IUPAC Name(1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
SMILESO=C(Nc1cccc(N2CCCC2=O)c1)C1C[C@H]2CC[C@@H](C1)C21SCCS1
InChIInChI=1S/C21H26N2O2S2/c24-19-5-2-8-23(19)18-4-1-3-17(13-18)22-20(25)14-11-15-6-7-16(12-14)21(15)26-9-10-27-21/h1,3-4,13-16H,2,5-12H2,(H,22,25)/t14?,15-,16+
InChIKeyAVLCSBQBLJMROK-MQVJKMGUSA-N
XLogP4.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide with MolForge

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Related Compounds

N-[3-(2-oxopiperidin-1-yl)phenyl]cyclopentanecarboxamide
CID 7687609
cis-(1R,2S)-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]cyclopropane-1-carboxamide
CID 51462133
N-[3-(2-oxopyrrolidin-1-yl)phenyl]adamantane-2-carboxamide
CID 51213619
(3R)-1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 33173212
2-amino-N-[3-(2-oxopyrrolidin-1-yl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119692820
N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119273024
N-[3-(2-oxopiperidin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 119289998
1-cyclopentyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 71912128
1-amino-N-[3-(2-oxopyrrolidin-1-yl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119692813
(3S)-1-(benzenesulfonyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 38802258
5-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46789600
(3R)-1-(2-chlorophenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 26955907

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The IUPAC name of (1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide (CID 26002265) is (1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide.
What is the SMILES notation for (1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The canonical SMILES for (1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide is O=C(Nc1cccc(N2CCCC2=O)c1)C1C[C@H]2CC[C@@H](C1)C21SCCS1.
What is the InChIKey of (1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The InChIKey is AVLCSBQBLJMROK-MQVJKMGUSA-N. The full InChI is InChI=1S/C21H26N2O2S2/c24-19-5-2-8-23(19)18-4-1-3-17(13-18)22-20(25)14-11-15-6-7-16(12-14)21(15)26-9-10-27-21/h1,3-4,13-16H,2,5-12H2,(H,22,25)/t14?,15-,16+.
What are the key properties of (1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
(1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide has a molecular weight of 402.59 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide is sourced from PubChem (CID 26002265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).