4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one

C13H22N2OS — CID 20589887

IUPAC4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one
SMILESCNC1CSCCN(CC2CCC3CC32)C1=O
InChIInChI=1S/C13H22N2OS/c1-14-12-8-17-5-4-15(13(12)16)7-10-3-2-9-6-11(9)10/h9-12,14H,2-8H2,1H3
InChIKeyBVQDMQFOQHBNNZ-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.20
Rot. Bonds3

About 4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one

4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one (PubChem CID 20589887) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one
PubChem CID20589887
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one
SMILESCNC1CSCCN(CC2CCC3CC32)C1=O
InChIInChI=1S/C13H22N2OS/c1-14-12-8-17-5-4-15(13(12)16)7-10-3-2-9-6-11(9)10/h9-12,14H,2-8H2,1H3
InChIKeyBVQDMQFOQHBNNZ-UHFFFAOYSA-N
XLogP1.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one?
The IUPAC name of 4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one (CID 20589887) is 4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one.
What is the SMILES notation for 4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one?
The canonical SMILES for 4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one is CNC1CSCCN(CC2CCC3CC32)C1=O.
What is the InChIKey of 4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one?
The InChIKey is BVQDMQFOQHBNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-14-12-8-17-5-4-15(13(12)16)7-10-3-2-9-6-11(9)10/h9-12,14H,2-8H2,1H3.
What are the key properties of 4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one?
4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one has a molecular weight of 254.40 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[3.1.0]hexanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one is sourced from PubChem (CID 20589887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).