(4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide

C19H27ClN2O3S — CID 124821681

IUPAC(4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1CCS(=O)(=O)[C@H]2CN(Cc3ccc(Cl)cc3)C[C@@H]12
InChIInChI=1S/C19H27ClN2O3S/c1-13(2)9-21-19(23)16-7-8-26(24,25)18-12-22(11-17(16)18)10-14-3-5-15(20)6-4-14/h3-6,13,16-18H,7-12H2,1-2H3,(H,21,23)/t16-,17+,18+/m1/s1
InChIKeyLSLJTSFFVOWRIB-SQNIBIBYSA-N
MW398.96 g/mol
LogP2.35
Rot. Bonds5

About (4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide

(4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (PubChem CID 124821681) has the molecular formula C19H27ClN2O3S and a molecular weight of 398.96 g/mol. Its IUPAC name is (4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
PubChem CID124821681
Molecular FormulaC19H27ClN2O3S
Molecular Weight398.96 g/mol
Exact Mass398.14
IUPAC Name(4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1CCS(=O)(=O)[C@H]2CN(Cc3ccc(Cl)cc3)C[C@@H]12
InChIInChI=1S/C19H27ClN2O3S/c1-13(2)9-21-19(23)16-7-8-26(24,25)18-12-22(11-17(16)18)10-14-3-5-15(20)6-4-14/h3-6,13,16-18H,7-12H2,1-2H3,(H,21,23)/t16-,17+,18+/m1/s1
InChIKeyLSLJTSFFVOWRIB-SQNIBIBYSA-N
XLogP2.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide with MolForge

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Related Compounds

[(4R,4aR,7aR)-6-benzyl-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone
CID 125236059
[(4S,4aS,7aS)-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022736
1-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 762838
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123239
(3R)-1-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92851220
(1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155845034
1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-N-(2-methylpropyl)azetidine-3-carboxamide
CID 176930014
(4aR,5R)-3-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732461
(3S)-1-(4-chlorophenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 774264
1-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide;oxalic acid
CID 2903427
(3R)-1-[(4-chlorophenyl)methyl]-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 94008875
4-N-(2,5-dichlorophenyl)-1-N-(2-methylpropyl)cyclohexane-1,4-dicarboxamide
CID 109145381

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The IUPAC name of (4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (CID 124821681) is (4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide.
What is the SMILES notation for (4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The canonical SMILES for (4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is CC(C)CNC(=O)[C@@H]1CCS(=O)(=O)[C@H]2CN(Cc3ccc(Cl)cc3)C[C@@H]12.
What is the InChIKey of (4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The InChIKey is LSLJTSFFVOWRIB-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H27ClN2O3S/c1-13(2)9-21-19(23)16-7-8-26(24,25)18-12-22(11-17(16)18)10-14-3-5-15(20)6-4-14/h3-6,13,16-18H,7-12H2,1-2H3,(H,21,23)/t16-,17+,18+/m1/s1.
What are the key properties of (4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
(4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide has a molecular weight of 398.96 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-6-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is sourced from PubChem (CID 124821681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).