N-[(4R,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 174164268

IUPACN-[(4R,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+/m1/s1
InChIKeySHHCAYCITRCRIC-KOLCDFICSA-N
MW285.41 g/mol
LogP0.41
Rot. Bonds3

About N-[(4R,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-[(4R,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 174164268) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[(4R,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-[(4R,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 CID174164268
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-[(4R,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+/m1/s1
InChIKeySHHCAYCITRCRIC-KOLCDFICSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,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-[(4R,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 174164268) is N-[(4R,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-[(4R,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-[(4R,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-[(4R,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-KOLCDFICSA-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+/m1/s1.
What are the key properties of N-[(4R,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-[(4R,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-[(4R,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 174164268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).