(5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

C15H23N3OS — CID 155987332

IUPAC(5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCc1ncsc1CN1CC[C@@H]2[C@@H](CCCC(=O)N2C)C1
InChIInChI=1S/C15H23N3OS/c1-11-14(20-10-16-11)9-18-7-6-13-12(8-18)4-3-5-15(19)17(13)2/h10,12-13H,3-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyWZRXCDWREZHEEN-QWHCGFSZSA-N
MW293.44 g/mol
LogP2.28
Rot. Bonds2

About (5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

(5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (PubChem CID 155987332) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is (5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.

Molecular Properties

Compound Name(5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
PubChem CID155987332
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name(5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCc1ncsc1CN1CC[C@@H]2[C@@H](CCCC(=O)N2C)C1
InChIInChI=1S/C15H23N3OS/c1-11-14(20-10-16-11)9-18-7-6-13-12(8-18)4-3-5-15(19)17(13)2/h10,12-13H,3-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyWZRXCDWREZHEEN-QWHCGFSZSA-N
XLogP2.28
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one with MolForge

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Related Compounds

(5aS,9aR)-1-(2-methoxyethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110124776
1-[(4aR,8S,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
CID 133140430
(5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110123059
(5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110123078
(5aS,9aR)-1-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110124772
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propylpyrrolidin-3-amine
CID 63280699
(4aS,8aS)-4-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895400
1-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]ethanol
CID 53193301
1-[2-[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]pyrrolidin-2-one
CID 131663167
3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72853049
(3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
CID 170698594
(2S,3aR,7aS)-N,N-dimethyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124802821

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The IUPAC name of (5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (CID 155987332) is (5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.
What is the SMILES notation for (5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The canonical SMILES for (5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is Cc1ncsc1CN1CC[C@@H]2[C@@H](CCCC(=O)N2C)C1.
What is the InChIKey of (5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The InChIKey is WZRXCDWREZHEEN-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-11-14(20-10-16-11)9-18-7-6-13-12(8-18)4-3-5-15(19)17(13)2/h10,12-13H,3-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
(5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one has a molecular weight of 293.44 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 155987332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).