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

C16H21ClN2O2S — CID 99878701

IUPAC[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C16H21ClN2O2S/c17-14-4-2-1-3-13(14)15-5-6-18(9-12-22-15)16(20)19-7-10-21-11-8-19/h1-4,15H,5-12H2/t15-/m0/s1
InChIKeyLDZSCDPDVCZPHX-HNNXBMFYSA-N
MW340.88 g/mol
LogP3.27
Rot. Bonds1

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

[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone (PubChem CID 99878701) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone
PubChem CID99878701
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Name[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCS[C@H](c2ccccc2Cl)CC1
InChIInChI=1S/C16H21ClN2O2S/c17-14-4-2-1-3-13(14)15-5-6-18(9-12-22-15)16(20)19-7-10-21-11-8-19/h1-4,15H,5-12H2/t15-/m0/s1
InChIKeyLDZSCDPDVCZPHX-HNNXBMFYSA-N
XLogP3.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.27
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]-morpholin-4-ylmethanone?
The IUPAC name of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone (CID 99878701) is [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CCS[C@H](c2ccccc2Cl)CC1.
What is the InChIKey of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
The InChIKey is LDZSCDPDVCZPHX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c17-14-4-2-1-3-13(14)15-5-6-18(9-12-22-15)16(20)19-7-10-21-11-8-19/h1-4,15H,5-12H2/t15-/m0/s1.
What are the key properties of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone?
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-morpholin-4-ylmethanone has a molecular weight of 340.88 g/mol, XLogP of 3.27, 1 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 99878701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).