[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone

C17H17ClN2OS — CID 99878528

IUPAC[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C17H17ClN2OS/c18-14-6-2-1-5-13(14)16-8-10-20(11-12-22-16)17(21)15-7-3-4-9-19-15/h1-7,9,16H,8,10-12H2/t16-/m0/s1
InChIKeyONVGWIUDTKWGNQ-INIZCTEOSA-N
MW332.86 g/mol
LogP4.06
Rot. Bonds2

About [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone

[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone (PubChem CID 99878528) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
PubChem CID99878528
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C17H17ClN2OS/c18-14-6-2-1-5-13(14)16-8-10-20(11-12-22-16)17(21)15-7-3-4-9-19-15/h1-7,9,16H,8,10-12H2/t16-/m0/s1
InChIKeyONVGWIUDTKWGNQ-INIZCTEOSA-N
XLogP4.06
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone (CID 99878528) is [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCS[C@H](c2ccccc2Cl)CC1.
What is the InChIKey of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone?
The InChIKey is ONVGWIUDTKWGNQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c18-14-6-2-1-5-13(14)16-8-10-20(11-12-22-16)17(21)15-7-3-4-9-19-15/h1-7,9,16H,8,10-12H2/t16-/m0/s1.
What are the key properties of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone?
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone has a molecular weight of 332.86 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 99878528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).