(3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide

C18H27N3O3S — CID 97440896

IUPAC(3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
SMILESCC(C)NC(=O)N1CC[C@@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C18H27N3O3S/c1-14(2)19-18(22)20-10-8-16-13-21(12-15-6-4-3-5-7-15)25(23,24)17(16)9-11-20/h3-7,14,16-17H,8-13H2,1-2H3,(H,19,22)/t16-,17-/m1/s1
InChIKeyBTIPHWADUKQJCC-IAGOWNOFSA-N
MW365.50 g/mol
LogP2.03
Rot. Bonds3

About (3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide

(3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide (PubChem CID 97440896) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide.

Molecular Properties

Compound Name(3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
PubChem CID97440896
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
SMILESCC(C)NC(=O)N1CC[C@@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C18H27N3O3S/c1-14(2)19-18(22)20-10-8-16-13-21(12-15-6-4-3-5-7-15)25(23,24)17(16)9-11-20/h3-7,14,16-17H,8-13H2,1-2H3,(H,19,22)/t16-,17-/m1/s1
InChIKeyBTIPHWADUKQJCC-IAGOWNOFSA-N
XLogP2.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide with MolForge

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Related Compounds

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N-[1-(4-sulfamoylphenyl)ethyl]pyrrolidine-1-carboxamide
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(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 97415777
(3aR,8aR)-1,1-dioxo-N-(2-phenylethyl)-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97440871
(3aR,8aR)-2-benzyl-N-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97440895
(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97440955
(3aR,8aR)-2-ethyl-N-(2-methylphenyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97441057
(3aR,8aR)-N-(2-methylphenyl)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97441127
(3aR,8aR)-2-[(3-chlorophenyl)methyl]-N-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97523648

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
The IUPAC name of (3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide (CID 97440896) is (3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide.
What is the SMILES notation for (3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
The canonical SMILES for (3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide is CC(C)NC(=O)N1CC[C@@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of (3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
The InChIKey is BTIPHWADUKQJCC-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-14(2)19-18(22)20-10-8-16-13-21(12-15-6-4-3-5-7-15)25(23,24)17(16)9-11-20/h3-7,14,16-17H,8-13H2,1-2H3,(H,19,22)/t16-,17-/m1/s1.
What are the key properties of (3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
(3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-benzyl-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide is sourced from PubChem (CID 97440896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).