(4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide

C14H22N4OS — CID 128911195

IUPAC(4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
SMILESCc1nc(C)c(NC(=O)N2CCC[C@H]3CN(C)C[C@H]32)s1
InChIInChI=1S/C14H22N4OS/c1-9-13(20-10(2)15-9)16-14(19)18-6-4-5-11-7-17(3)8-12(11)18/h11-12H,4-8H2,1-3H3,(H,16,19)/t11-,12+/m0/s1
InChIKeyDNTAPSVJVYSQBJ-NWDGAFQWSA-N
MW294.42 g/mol
LogP2.32
Rot. Bonds1

About (4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide

(4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide (PubChem CID 128911195) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is (4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide.

Molecular Properties

Compound Name(4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
PubChem CID128911195
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name(4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
SMILESCc1nc(C)c(NC(=O)N2CCC[C@H]3CN(C)C[C@H]32)s1
InChIInChI=1S/C14H22N4OS/c1-9-13(20-10(2)15-9)16-14(19)18-6-4-5-11-7-17(3)8-12(11)18/h11-12H,4-8H2,1-3H3,(H,16,19)/t11-,12+/m0/s1
InChIKeyDNTAPSVJVYSQBJ-NWDGAFQWSA-N
XLogP2.32
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide with MolForge

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Related Compounds

(4aS,7aS)-6-methyl-N-[4-(5-oxo-4H-1,3,4-oxadiazin-2-yl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
CID 167843153
[(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 167796514
2-(2-hydroxypropan-2-yl)-N-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrrolidine-1-carboxamide
CID 75520836
(4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 96997650
diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 95783452
N-cyclohexyl-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 127710002
(4aR,8aS)-N-(2,5-dichlorophenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 97061970
methyl 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbamoyl]-4-hydroxypiperidine-4-carboxylate
CID 167959574
(4aR,8aS)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 124622578
2,4-dimethyl-N-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]-1,3-thiazole-5-carboxamide
CID 94115528
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95274470
N-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(ethylamino)acetamide
CID 130685171

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The IUPAC name of (4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide (CID 128911195) is (4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide.
What is the SMILES notation for (4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The canonical SMILES for (4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide is Cc1nc(C)c(NC(=O)N2CCC[C@H]3CN(C)C[C@H]32)s1.
What is the InChIKey of (4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The InChIKey is DNTAPSVJVYSQBJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-9-13(20-10(2)15-9)16-14(19)18-6-4-5-11-7-17(3)8-12(11)18/h11-12H,4-8H2,1-3H3,(H,16,19)/t11-,12+/m0/s1.
What are the key properties of (4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
(4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide has a molecular weight of 294.42 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-N-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide is sourced from PubChem (CID 128911195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).