5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one

C15H19ClN2OS — CID 75469022

IUPAC5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one
SMILESO=C1CCC(NC2CCCSc3ccc(Cl)cc32)CN1
InChIInChI=1S/C15H19ClN2OS/c16-10-3-5-14-12(8-10)13(2-1-7-20-14)18-11-4-6-15(19)17-9-11/h3,5,8,11,13,18H,1-2,4,6-7,9H2,(H,17,19)
InChIKeyIIFKTVBSKKYWEM-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.14
Rot. Bonds2

About 5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one

5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one (PubChem CID 75469022) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is 5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one.

Molecular Properties

Compound Name5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one
PubChem CID75469022
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one
SMILESO=C1CCC(NC2CCCSc3ccc(Cl)cc32)CN1
InChIInChI=1S/C15H19ClN2OS/c16-10-3-5-14-12(8-10)13(2-1-7-20-14)18-11-4-6-15(19)17-9-11/h3,5,8,11,13,18H,1-2,4,6-7,9H2,(H,17,19)
InChIKeyIIFKTVBSKKYWEM-UHFFFAOYSA-N
XLogP3.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one?
The IUPAC name of 5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one (CID 75469022) is 5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one.
What is the SMILES notation for 5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one?
The canonical SMILES for 5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one is O=C1CCC(NC2CCCSc3ccc(Cl)cc32)CN1.
What is the InChIKey of 5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one?
The InChIKey is IIFKTVBSKKYWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c16-10-3-5-14-12(8-10)13(2-1-7-20-14)18-11-4-6-15(19)17-9-11/h3,5,8,11,13,18H,1-2,4,6-7,9H2,(H,17,19).
What are the key properties of 5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one?
5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one has a molecular weight of 310.85 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)amino]piperidin-2-one is sourced from PubChem (CID 75469022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).