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

C18H26N2O3S — CID 133137505

IUPAC(4R,4aR,7aR)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESCc1ccc(CN2C[C@H]3[C@H](C(=O)N(C)C)CCS(=O)(=O)[C@H]3C2)cc1
InChIInChI=1S/C18H26N2O3S/c1-13-4-6-14(7-5-13)10-20-11-16-15(18(21)19(2)3)8-9-24(22,23)17(16)12-20/h4-7,15-17H,8-12H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyIMEJMCBTYNHYKK-IKGGRYGDSA-N
MW350.48 g/mol
LogP1.32
Rot. Bonds3

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

(4R,4aR,7aR)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (PubChem CID 133137505) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (4R,4aR,7aR)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-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)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
PubChem CID133137505
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(4R,4aR,7aR)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESCc1ccc(CN2C[C@H]3[C@H](C(=O)N(C)C)CCS(=O)(=O)[C@H]3C2)cc1
InChIInChI=1S/C18H26N2O3S/c1-13-4-6-14(7-5-13)10-20-11-16-15(18(21)19(2)3)8-9-24(22,23)17(16)12-20/h4-7,15-17H,8-12H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyIMEJMCBTYNHYKK-IKGGRYGDSA-N
XLogP1.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,7aR)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-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

[(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
(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
[(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
(2S,3aR,7aS)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124807025
(3S)-N,N-diethyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1377142
N,N-dimethyl-1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 67217657
(4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155831372
1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97453082
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183373
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
1-[(4-aminophenyl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 69105973

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-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)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (CID 133137505) is (4R,4aR,7aR)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-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)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-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)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is Cc1ccc(CN2C[C@H]3[C@H](C(=O)N(C)C)CCS(=O)(=O)[C@H]3C2)cc1.
What is the InChIKey of (4R,4aR,7aR)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The InChIKey is IMEJMCBTYNHYKK-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13-4-6-14(7-5-13)10-20-11-16-15(18(21)19(2)3)8-9-24(22,23)17(16)12-20/h4-7,15-17H,8-12H2,1-3H3/t15-,16+,17+/m1/s1.
What are the key properties of (4R,4aR,7aR)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
(4R,4aR,7aR)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide has a molecular weight of 350.48 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is sourced from PubChem (CID 133137505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).