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

C23H31N3OS — CID 110141282

IUPAC[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1CCC[C@@]2(C)[C@@H]1CCCCN2C
InChIInChI=1S/C23H31N3OS/c1-17-21(28-20(24-17)16-18-10-5-4-6-11-18)22(27)26-15-9-13-23(2)19(26)12-7-8-14-25(23)3/h4-6,10-11,19H,7-9,12-16H2,1-3H3/t19-,23-/m0/s1
InChIKeyPJAOZKJXKJQJHM-CVDCTZTESA-N
MW397.59 g/mol
LogP4.52
Rot. Bonds3

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

[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 110141282) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID110141282
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC Name[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1CCC[C@@]2(C)[C@@H]1CCCCN2C
InChIInChI=1S/C23H31N3OS/c1-17-21(28-20(24-17)16-18-10-5-4-6-11-18)22(27)26-15-9-13-23(2)19(26)12-7-8-14-25(23)3/h4-6,10-11,19H,7-9,12-16H2,1-3H3/t19-,23-/m0/s1
InChIKeyPJAOZKJXKJQJHM-CVDCTZTESA-N
XLogP4.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 99639883
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-[2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]methanone
CID 132767514
(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124695692
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559983
2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210927
4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one
CID 136765290
1-[(4aS,8aS)-8a-methyl-5-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110141548
(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 124695438
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39080600
2-benzyl-N-cycloheptyl-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 55668344
(3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980109
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
CID 110140454

Frequently Asked Questions

What is the IUPAC name of [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone (CID 110141282) is [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone is Cc1nc(Cc2ccccc2)sc1C(=O)N1CCC[C@@]2(C)[C@@H]1CCCCN2C.
What is the InChIKey of [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is PJAOZKJXKJQJHM-CVDCTZTESA-N. The full InChI is InChI=1S/C23H31N3OS/c1-17-21(28-20(24-17)16-18-10-5-4-6-11-18)22(27)26-15-9-13-23(2)19(26)12-7-8-14-25(23)3/h4-6,10-11,19H,7-9,12-16H2,1-3H3/t19-,23-/m0/s1.
What are the key properties of [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone?
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 397.59 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 110141282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).