2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide

C29H37FN4OS2 — CID 138554835

IUPAC2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide
SMILESCS1(C)CCN(Cc2ccc(-c3cc(C(=O)NCCN4CCSCC4)c4cc(F)ccc4n3)cc2)CC1
InChIInChI=1S/C29H37FN4OS2/c1-37(2)17-13-34(14-18-37)21-22-3-5-23(6-4-22)28-20-26(25-19-24(30)7-8-27(25)32-28)29(35)31-9-10-33-11-15-36-16-12-33/h3-8,19-20H,9-18,21H2,1-2H3,(H,31,35)
InChIKeyJEHZXEXENOMXDT-UHFFFAOYSA-N
MW540.77 g/mol
LogP4.70
Rot. Bonds7

About 2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide

2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide (PubChem CID 138554835) has the molecular formula C29H37FN4OS2 and a molecular weight of 540.77 g/mol. Its IUPAC name is 2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide
PubChem CID138554835
Molecular FormulaC29H37FN4OS2
Molecular Weight540.77 g/mol
Exact Mass540.24
IUPAC Name2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide
SMILESCS1(C)CCN(Cc2ccc(-c3cc(C(=O)NCCN4CCSCC4)c4cc(F)ccc4n3)cc2)CC1
InChIInChI=1S/C29H37FN4OS2/c1-37(2)17-13-34(14-18-37)21-22-3-5-23(6-4-22)28-20-26(25-19-24(30)7-8-27(25)32-28)29(35)31-9-10-33-11-15-36-16-12-33/h3-8,19-20H,9-18,21H2,1-2H3,(H,31,35)
InChIKeyJEHZXEXENOMXDT-UHFFFAOYSA-N
XLogP4.70
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.77
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide with MolForge

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Related Compounds

6-fluoro-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide
CID 42750139
6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]-N-(1-phenylethyl)quinoline-4-carboxamide
CID 155549517
6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]-N-piperidin-4-ylquinoline-4-carboxamide
CID 155559458
2-(4-ethylphenyl)-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 4184624
6-fluoro-2-methyl-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 42750288
6-bromo-2-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 2933815
N-butyl-6-fluoro-2-phenylquinoline-4-carboxamide
CID 42750116
4-[[4-[6-fluoro-4-[(4-propylpiperazin-1-yl)methyl]quinolin-2-yl]phenyl]methyl]morpholine
CID 155532654
6-fluoro-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline-4-carboxamide
CID 108802554
6-fluoro-N-(2-morpholin-4-ylethyl)-2-(3-morpholin-4-ylpropylamino)quinoline-4-carboxamide
CID 162651076
N-(1-benzylpiperidin-4-yl)-2-(4-ethylphenyl)-6-methylquinoline-4-carboxamide
CID 3479625
6-fluoro-N-(3-methylbutyl)-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
CID 42750100

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide?
The IUPAC name of 2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide (CID 138554835) is 2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide?
The canonical SMILES for 2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide is CS1(C)CCN(Cc2ccc(-c3cc(C(=O)NCCN4CCSCC4)c4cc(F)ccc4n3)cc2)CC1.
What is the InChIKey of 2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide?
The InChIKey is JEHZXEXENOMXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4OS2/c1-37(2)17-13-34(14-18-37)21-22-3-5-23(6-4-22)28-20-26(25-19-24(30)7-8-27(25)32-28)29(35)31-9-10-33-11-15-36-16-12-33/h3-8,19-20H,9-18,21H2,1-2H3,(H,31,35).
What are the key properties of 2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide?
2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide has a molecular weight of 540.77 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-thiomorpholin-4-ylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 138554835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).