1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one

C18H26N2O3S — CID 124822045

IUPAC1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CC[C@H]2CN(C)S(=O)(=O)[C@H]2CC1
InChIInChI=1S/C18H26N2O3S/c1-14-5-3-4-6-15(14)7-8-18(21)20-11-9-16-13-19(2)24(22,23)17(16)10-12-20/h3-6,16-17H,7-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyZNNZKZYGCQRDQR-IRXDYDNUSA-N
MW350.48 g/mol
LogP1.81
Rot. Bonds3

About 1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one

1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 124822045) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID124822045
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CC[C@H]2CN(C)S(=O)(=O)[C@H]2CC1
InChIInChI=1S/C18H26N2O3S/c1-14-5-3-4-6-15(14)7-8-18(21)20-11-9-16-13-19(2)24(22,23)17(16)10-12-20/h3-6,16-17H,7-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyZNNZKZYGCQRDQR-IRXDYDNUSA-N
XLogP1.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one with MolForge

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Related Compounds

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
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1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114683007
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
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3-(2-methylphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418972
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 82015841
2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid
CID 166317343
3-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 91815041
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 110797863
1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 80668955
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
N-cyclopentyl-4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810952

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one (CID 124822045) is 1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one is Cc1ccccc1CCC(=O)N1CC[C@H]2CN(C)S(=O)(=O)[C@H]2CC1.
What is the InChIKey of 1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is ZNNZKZYGCQRDQR-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-14-5-3-4-6-15(14)7-8-18(21)20-11-9-16-13-19(2)24(22,23)17(16)10-12-20/h3-6,16-17H,7-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one?
1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 350.48 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 124822045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).