4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one

C14H24N2OS — CID 22985236

IUPAC4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one
SMILESCNC1CSCCN(CC2CC3CCC2C3)C1=O
InChIInChI=1S/C14H24N2OS/c1-15-13-9-18-5-4-16(14(13)17)8-12-7-10-2-3-11(12)6-10/h10-13,15H,2-9H2,1H3
InChIKeyGWNNYGQARODTJS-UHFFFAOYSA-N
MW268.43 g/mol
LogP1.59
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one

4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one (PubChem CID 22985236) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one
PubChem CID22985236
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one
SMILESCNC1CSCCN(CC2CC3CCC2C3)C1=O
InChIInChI=1S/C14H24N2OS/c1-15-13-9-18-5-4-16(14(13)17)8-12-7-10-2-3-11(12)6-10/h10-13,15H,2-9H2,1H3
InChIKeyGWNNYGQARODTJS-UHFFFAOYSA-N
XLogP1.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one (CID 22985236) is 4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one is CNC1CSCCN(CC2CC3CCC2C3)C1=O.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one?
The InChIKey is GWNNYGQARODTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-15-13-9-18-5-4-16(14(13)17)8-12-7-10-2-3-11(12)6-10/h10-13,15H,2-9H2,1H3.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one?
4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one has a molecular weight of 268.43 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylmethyl)-6-(methylamino)-1,4-thiazepan-5-one is sourced from PubChem (CID 22985236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).