[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone

C20H26N4OS — CID 92598981

IUPAC[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C
InChIInChI=1S/C20H26N4OS/c1-14-19(26-22-21-14)20(25)24-13-11-16(15-8-4-3-5-9-15)18-17(24)10-6-7-12-23(18)2/h3-5,8-9,16-18H,6-7,10-13H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyOBPJNVSXYBVTDW-KZNAEPCWSA-N
MW370.52 g/mol
LogP3.33
Rot. Bonds2

About [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone

[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 92598981) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID92598981
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C
InChIInChI=1S/C20H26N4OS/c1-14-19(26-22-21-14)20(25)24-13-11-16(15-8-4-3-5-9-15)18-17(24)10-6-7-12-23(18)2/h3-5,8-9,16-18H,6-7,10-13H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyOBPJNVSXYBVTDW-KZNAEPCWSA-N
XLogP3.33
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 92598981) is [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C.
What is the InChIKey of [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is OBPJNVSXYBVTDW-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-14-19(26-22-21-14)20(25)24-13-11-16(15-8-4-3-5-9-15)18-17(24)10-6-7-12-23(18)2/h3-5,8-9,16-18H,6-7,10-13H2,1-2H3/t16-,17-,18-/m1/s1.
What are the key properties of [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 370.52 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 92598981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).