(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

C18H26ClN3O3S — CID 97440955

IUPAC(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
SMILESCC(C)NC(=O)N1CC[C@@H]2CN(Cc3cccc(Cl)c3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C18H26ClN3O3S/c1-13(2)20-18(23)21-8-6-15-12-22(26(24,25)17(15)7-9-21)11-14-4-3-5-16(19)10-14/h3-5,10,13,15,17H,6-9,11-12H2,1-2H3,(H,20,23)/t15-,17-/m1/s1
InChIKeyVYDYQFFGDQMYRW-NVXWUHKLSA-N
MW399.94 g/mol
LogP2.68
Rot. Bonds3

About (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

(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 (PubChem CID 97440955) has the molecular formula C18H26ClN3O3S and a molecular weight of 399.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97440955
Molecular FormulaC18H26ClN3O3S
Molecular Weight399.94 g/mol
Exact Mass399.14
IUPAC Name(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
SMILESCC(C)NC(=O)N1CC[C@@H]2CN(Cc3cccc(Cl)c3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C18H26ClN3O3S/c1-13(2)20-18(23)21-8-6-15-12-22(26(24,25)17(15)7-9-21)11-14-4-3-5-16(19)10-14/h3-5,10,13,15,17H,6-9,11-12H2,1-2H3,(H,20,23)/t15-,17-/m1/s1
InChIKeyVYDYQFFGDQMYRW-NVXWUHKLSA-N
XLogP2.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

1-[1-(3-Chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
CID 51081782
(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-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
1-[(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]ethanone
CID 97523644
(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
(3aR,8aR)-2-methyl-N-[(2-methylphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97523705
3-[1-(3-Chlorophenyl)propyl]-1-methyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72018006
(3R,4R)-N-[(3-chlorophenyl)methyl]-3-methyl-4-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 164637736
(3aS,8aR)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125237866
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 78892170
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
CID 121549726
(3R)-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
CID 124890063

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)NC(=O)N1CC[C@@H]2CN(Cc3cccc(Cl)c3)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of (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?
The InChIKey is VYDYQFFGDQMYRW-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H26ClN3O3S/c1-13(2)20-18(23)21-8-6-15-12-22(26(24,25)17(15)7-9-21)11-14-4-3-5-16(19)10-14/h3-5,10,13,15,17H,6-9,11-12H2,1-2H3,(H,20,23)/t15-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.94 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97440955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).