5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C9H14N2O2S — CID 150894502

IUPAC5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESNC(=O)C1CCC2SCCCC(=O)N21
InChIInChI=1S/C9H14N2O2S/c10-9(13)6-3-4-8-11(6)7(12)2-1-5-14-8/h6,8H,1-5H2,(H2,10,13)
InChIKeyKYRXTHYOHMJPKD-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.32
Rot. Bonds1

About 5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 150894502) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

Compound Name5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
PubChem CID150894502
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESNC(=O)C1CCC2SCCCC(=O)N21
InChIInChI=1S/C9H14N2O2S/c10-9(13)6-3-4-8-11(6)7(12)2-1-5-14-8/h6,8H,1-5H2,(H2,10,13)
InChIKeyKYRXTHYOHMJPKD-UHFFFAOYSA-N
XLogP0.32
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The IUPAC name of 5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 150894502) is 5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.
What is the SMILES notation for 5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The canonical SMILES for 5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is NC(=O)C1CCC2SCCCC(=O)N21.
What is the InChIKey of 5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The InChIKey is KYRXTHYOHMJPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c10-9(13)6-3-4-8-11(6)7(12)2-1-5-14-8/h6,8H,1-5H2,(H2,10,13).
What are the key properties of 5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 214.29 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 150894502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).