N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide

C13H23N3O2S — CID 155416050

IUPACN-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide
SMILESCNCC(=O)N[C@H]1CCS[C@H]2CC(C)(C)CN2C1=O
InChIInChI=1S/C13H23N3O2S/c1-13(2)6-11-16(8-13)12(18)9(4-5-19-11)15-10(17)7-14-3/h9,11,14H,4-8H2,1-3H3,(H,15,17)/t9-,11-/m0/s1
InChIKeySHHCAYCITRCRIC-ONGXEEELSA-N
MW285.41 g/mol
LogP0.41
Rot. Bonds3

About N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide

N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide (PubChem CID 155416050) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide
PubChem CID155416050
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide
SMILESCNCC(=O)N[C@H]1CCS[C@H]2CC(C)(C)CN2C1=O
InChIInChI=1S/C13H23N3O2S/c1-13(2)6-11-16(8-13)12(18)9(4-5-19-11)15-10(17)7-14-3/h9,11,14H,4-8H2,1-3H3,(H,15,17)/t9-,11-/m0/s1
InChIKeySHHCAYCITRCRIC-ONGXEEELSA-N
XLogP0.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide?
The IUPAC name of N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide (CID 155416050) is N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide?
The canonical SMILES for N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide is CNCC(=O)N[C@H]1CCS[C@H]2CC(C)(C)CN2C1=O.
What is the InChIKey of N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide?
The InChIKey is SHHCAYCITRCRIC-ONGXEEELSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-13(2)6-11-16(8-13)12(18)9(4-5-19-11)15-10(17)7-14-3/h9,11,14H,4-8H2,1-3H3,(H,15,17)/t9-,11-/m0/s1.
What are the key properties of N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide?
N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide has a molecular weight of 285.41 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)acetamide is sourced from PubChem (CID 155416050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).