[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone

C15H17ClN4OS — CID 99878552

IUPAC[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCS[C@H](c3ccccc3Cl)CC2)nn1
InChIInChI=1S/C15H17ClN4OS/c1-19-10-13(17-18-19)15(21)20-7-6-14(22-9-8-20)11-4-2-3-5-12(11)16/h2-5,10,14H,6-9H2,1H3/t14-/m0/s1
InChIKeyKBGSACCOQFNNAK-AWEZNQCLSA-N
MW336.85 g/mol
LogP2.79
Rot. Bonds2

About [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone

[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone (PubChem CID 99878552) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone
PubChem CID99878552
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCS[C@H](c3ccccc3Cl)CC2)nn1
InChIInChI=1S/C15H17ClN4OS/c1-19-10-13(17-18-19)15(21)20-7-6-14(22-9-8-20)11-4-2-3-5-12(11)16/h2-5,10,14H,6-9H2,1H3/t14-/m0/s1
InChIKeyKBGSACCOQFNNAK-AWEZNQCLSA-N
XLogP2.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629466
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one
CID 121163519
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone
CID 90629831
1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90629795
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 99878673
1-(1-methyltriazole-4-carbonyl)piperidine-4-carboxylic acid
CID 110461894
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone
CID 99878642
1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 73169073

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone?
The IUPAC name of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone (CID 99878552) is [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone.
What is the SMILES notation for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone?
The canonical SMILES for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone is Cn1cc(C(=O)N2CCS[C@H](c3ccccc3Cl)CC2)nn1.
What is the InChIKey of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone?
The InChIKey is KBGSACCOQFNNAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-19-10-13(17-18-19)15(21)20-7-6-14(22-9-8-20)11-4-2-3-5-12(11)16/h2-5,10,14H,6-9H2,1H3/t14-/m0/s1.
What are the key properties of [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone?
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone has a molecular weight of 336.85 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone is sourced from PubChem (CID 99878552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).