[(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone

C17H25N3O3S — CID 124824669

IUPAC[(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
SMILESCC(C)CN1C[C@@H]2CCN(C(=O)c3cccnc3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C17H25N3O3S/c1-13(2)11-20-12-15-5-8-19(9-6-16(15)24(20,22)23)17(21)14-4-3-7-18-10-14/h3-4,7,10,13,15-16H,5-6,8-9,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyRHYSEBCMPPAYEI-HOTGVXAUSA-N
MW351.47 g/mol
LogP1.60
Rot. Bonds3

About [(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone

[(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone (PubChem CID 124824669) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is [(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
PubChem CID124824669
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name[(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
SMILESCC(C)CN1C[C@@H]2CCN(C(=O)c3cccnc3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C17H25N3O3S/c1-13(2)11-20-12-15-5-8-19(9-6-16(15)24(20,22)23)17(21)14-4-3-7-18-10-14/h3-4,7,10,13,15-16H,5-6,8-9,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyRHYSEBCMPPAYEI-HOTGVXAUSA-N
XLogP1.60
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
CID 97440980
[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538
[4-(1-hydroxypropyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 112537616
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
pyridin-3-yl-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]methanone
CID 53185338
[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-phenylmethanone
CID 124819285
3-methyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]butanamide
CID 90521307
[4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 126768545
[(3aR,8aR)-1,1-dioxo-2-(2-phenylethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-methoxyphenyl)methanone
CID 97441001
[(3aR,8aR)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-methoxyphenyl)methanone
CID 97440903
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084
N-butan-2-yl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 113002848

Frequently Asked Questions

What is the IUPAC name of [(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone (CID 124824669) is [(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone is CC(C)CN1C[C@@H]2CCN(C(=O)c3cccnc3)CC[C@@H]2S1(=O)=O.
What is the InChIKey of [(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone?
The InChIKey is RHYSEBCMPPAYEI-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-13(2)11-20-12-15-5-8-19(9-6-16(15)24(20,22)23)17(21)14-4-3-7-18-10-14/h3-4,7,10,13,15-16H,5-6,8-9,11-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of [(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone?
[(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone has a molecular weight of 351.47 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 124824669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).