8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile

C17H18ClN3OS — CID 124863872

IUPAC8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile
SMILESCc1cc(Cl)c2ncc(C#N)c(N3CC[S@@](=O)C[C@@H](C)C3)c2c1
InChIInChI=1S/C17H18ClN3OS/c1-11-5-14-16(15(18)6-11)20-8-13(7-19)17(14)21-3-4-23(22)10-12(2)9-21/h5-6,8,12H,3-4,9-10H2,1-2H3/t12-,23+/m0/s1
InChIKeyUXTBSJQBBVKRFQ-DAOPMYJZSA-N
MW347.87 g/mol
LogP3.27
Rot. Bonds1

About 8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile

8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile (PubChem CID 124863872) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile
PubChem CID124863872
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile
SMILESCc1cc(Cl)c2ncc(C#N)c(N3CC[S@@](=O)C[C@@H](C)C3)c2c1
InChIInChI=1S/C17H18ClN3OS/c1-11-5-14-16(15(18)6-11)20-8-13(7-19)17(14)21-3-4-23(22)10-12(2)9-21/h5-6,8,12H,3-4,9-10H2,1-2H3/t12-,23+/m0/s1
InChIKeyUXTBSJQBBVKRFQ-DAOPMYJZSA-N
XLogP3.27
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile with MolForge

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Related Compounds

7-chloro-8-fluoro-4-(4-formyl-3-methylpiperidin-1-yl)quinoline-3-carbonitrile
CID 134275645
4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile
CID 133310643
1-(3-cyano-6-methylquinolin-4-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106466
6,8-dimethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133310578
1-(3-cyano-6-methylquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064366
3-bromo-8-chloro-6-methyl-4-piperazin-1-ylquinoline
CID 121236378
6,8-dimethyl-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile
CID 133336885
6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile
CID 133395040
6-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133397912
4-[cyclopropylmethyl(methyl)amino]-6,8-dimethylquinoline-3-carbonitrile
CID 133319158
6-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133316889
7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile
CID 167065085

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile (CID 124863872) is 8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile is Cc1cc(Cl)c2ncc(C#N)c(N3CC[S@@](=O)C[C@@H](C)C3)c2c1.
What is the InChIKey of 8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile?
The InChIKey is UXTBSJQBBVKRFQ-DAOPMYJZSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-11-5-14-16(15(18)6-11)20-8-13(7-19)17(14)21-3-4-23(22)10-12(2)9-21/h5-6,8,12H,3-4,9-10H2,1-2H3/t12-,23+/m0/s1.
What are the key properties of 8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile?
8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile has a molecular weight of 347.87 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-methyl-4-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 124863872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).