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

C15H23N3O4S — CID 110143103

IUPAC[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CC[C@@H]2[C@@H](CCCCN2S(C)(=O)=O)C1
InChIInChI=1S/C15H23N3O4S/c1-11-14(22-10-16-11)15(19)17-8-6-13-12(9-17)5-3-4-7-18(13)23(2,20)21/h10,12-13H,3-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyKRWUSTPZUMVHMT-QWHCGFSZSA-N
MW341.43 g/mol
LogP1.26
Rot. Bonds2

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

[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 110143103) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID110143103
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CC[C@@H]2[C@@H](CCCCN2S(C)(=O)=O)C1
InChIInChI=1S/C15H23N3O4S/c1-11-14(22-10-16-11)15(19)17-8-6-13-12(9-17)5-3-4-7-18(13)23(2,20)21/h10,12-13H,3-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyKRWUSTPZUMVHMT-QWHCGFSZSA-N
XLogP1.26
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone
CID 110143101
(4-methyl-1,3-oxazol-5-yl)-(4-piperidin-1-ylsulfonylpiperidin-1-yl)methanone
CID 138024608
(5aS,9aR)-1-(2-methoxyethyl)-7-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110124743
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 112627373
(4-methylpyrimidin-5-yl)-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]methanone
CID 92632719
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 81478651
[4-(1-aminoethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;dihydrochloride
CID 119518888
[3-(1-aminoethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;dihydrochloride
CID 119594797
(1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one
CID 110063473
methyl (2R)-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxylate
CID 79833950
N-[(3R,4R)-4-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 110133085
ethyl 1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxylate
CID 79487941

Frequently Asked Questions

What is the IUPAC name of [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 110143103) is [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1CC[C@@H]2[C@@H](CCCCN2S(C)(=O)=O)C1.
What is the InChIKey of [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is KRWUSTPZUMVHMT-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-11-14(22-10-16-11)15(19)17-8-6-13-12(9-17)5-3-4-7-18(13)23(2,20)21/h10,12-13H,3-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 341.43 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 110143103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).