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

C18H27N3O3S — CID 97441158

IUPAC2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@H]2CCN(Cc3ccccc3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C18H27N3O3S/c1-19(2)18(22)14-21-13-16-8-10-20(11-9-17(16)25(21,23)24)12-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyODZZUGYIUZBMPB-IAGOWNOFSA-N
MW365.50 g/mol
LogP1.00
Rot. Bonds4

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

2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide (PubChem CID 97441158) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide
PubChem CID97441158
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@H]2CCN(Cc3ccccc3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C18H27N3O3S/c1-19(2)18(22)14-21-13-16-8-10-20(11-9-17(16)25(21,23)24)12-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyODZZUGYIUZBMPB-IAGOWNOFSA-N
XLogP1.00
TPSA60.93 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 ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide (CID 97441158) is 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C[C@H]2CCN(Cc3ccccc3)CC[C@H]2S1(=O)=O.
What is the InChIKey of 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide?
The InChIKey is ODZZUGYIUZBMPB-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-19(2)18(22)14-21-13-16-8-10-20(11-9-17(16)25(21,23)24)12-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide?
2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide has a molecular weight of 365.50 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 97441158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).