[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide

C10H17N2OS- — CID 54543834

IUPAC[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide
SMILESC[C@@H]1CCCC2SCCC([NH-])C(=O)N21
InChIInChI=1S/C10H17N2OS/c1-7-3-2-4-9-12(7)10(13)8(11)5-6-14-9/h7-9,11H,2-6H2,1H3/q-1/t7-,8?,9?/m1/s1
InChIKeyZFDUWVLSDZDYGU-AFPNSQJFSA-N
MW213.33 g/mol
LogP2.27
Rot. Bonds

About [(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide

[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide (PubChem CID 54543834) has the molecular formula C10H17N2OS- and a molecular weight of 213.33 g/mol. Its IUPAC name is [(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide.

Molecular Properties

Compound Name[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide
PubChem CID54543834
Molecular FormulaC10H17N2OS-
Molecular Weight213.33 g/mol
Exact Mass213.11
IUPAC Name[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide
SMILESC[C@@H]1CCCC2SCCC([NH-])C(=O)N21
InChIInChI=1S/C10H17N2OS/c1-7-3-2-4-9-12(7)10(13)8(11)5-6-14-9/h7-9,11H,2-6H2,1H3/q-1/t7-,8?,9?/m1/s1
InChIKeyZFDUWVLSDZDYGU-AFPNSQJFSA-N
XLogP2.27
TPSA44.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide?
The IUPAC name of [(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide (CID 54543834) is [(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide.
What is the SMILES notation for [(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide?
The canonical SMILES for [(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide is C[C@@H]1CCCC2SCCC([NH-])C(=O)N21.
What is the InChIKey of [(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide?
The InChIKey is ZFDUWVLSDZDYGU-AFPNSQJFSA-N. The full InChI is InChI=1S/C10H17N2OS/c1-7-3-2-4-9-12(7)10(13)8(11)5-6-14-9/h7-9,11H,2-6H2,1H3/q-1/t7-,8?,9?/m1/s1.
What are the key properties of [(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide?
[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide has a molecular weight of 213.33 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]azanide is sourced from PubChem (CID 54543834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).