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

C18H27N3O3S — CID 124825122

IUPAC[(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
SMILESCC(C)CCN1C[C@@H]2CCN(C(=O)c3ccccn3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C18H27N3O3S/c1-14(2)6-12-21-13-15-7-10-20(11-8-17(15)25(21,23)24)18(22)16-5-3-4-9-19-16/h3-5,9,14-15,17H,6-8,10-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyKTMGACUTIJCOHK-RDJZCZTQSA-N
MW365.50 g/mol
LogP1.99
Rot. Bonds4

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

[(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone (PubChem CID 124825122) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is [(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
PubChem CID124825122
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name[(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
SMILESCC(C)CCN1C[C@@H]2CCN(C(=O)c3ccccn3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C18H27N3O3S/c1-14(2)6-12-21-13-15-7-10-20(11-8-17(15)25(21,23)24)18(22)16-5-3-4-9-19-16/h3-5,9,14-15,17H,6-8,10-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyKTMGACUTIJCOHK-RDJZCZTQSA-N
XLogP1.99
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3aS,8aR)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
CID 125212157
[(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
CID 97407051
[(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
[(3aS,8aR)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 134689585
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 90589965
(3aS,8aS)-N-[2-(4-methoxyphenyl)ethyl]-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125244277
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 55652947
(3aR,8aR)-2-(2-methylpropyl)-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 97441138
[4-(aminomethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 21221047
[(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
CID 134689583
[(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
N-methyl-N-propan-2-yl-1-(pyridine-2-carbonyl)piperidine-4-carboxamide
CID 86983172

Frequently Asked Questions

What is the IUPAC name of [(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone (CID 124825122) is [(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone is CC(C)CCN1C[C@@H]2CCN(C(=O)c3ccccn3)CC[C@@H]2S1(=O)=O.
What is the InChIKey of [(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone?
The InChIKey is KTMGACUTIJCOHK-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-14(2)6-12-21-13-15-7-10-20(11-8-17(15)25(21,23)24)18(22)16-5-3-4-9-19-16/h3-5,9,14-15,17H,6-8,10-13H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of [(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone?
[(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone has a molecular weight of 365.50 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 124825122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).