N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide

C29H24F3N5O3S — CID 162464897

IUPACN-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide
SMILESN#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCS(=O)(=NC(=O)C(F)(F)F)CC5)ccc4c3)c2c1
InChIInChI=1S/C29H24F3N5O3S/c30-29(31,32)28(39)36-41(40)13-11-37(12-14-41)27(38)23-5-4-21-15-19(1-3-22(21)17-23)7-9-34-26-8-10-35-25-6-2-20(18-33)16-24(25)26/h1-6,8,10,15-17H,7,9,11-14H2,(H,34,35)
InChIKeyOKHDNZQOXYLZLM-UHFFFAOYSA-N
MW579.60 g/mol
LogP4.93
Rot. Bonds5

About N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide

N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide (PubChem CID 162464897) has the molecular formula C29H24F3N5O3S and a molecular weight of 579.60 g/mol. Its IUPAC name is N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide
PubChem CID162464897
Molecular FormulaC29H24F3N5O3S
Molecular Weight579.60 g/mol
Exact Mass579.16
IUPAC NameN-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide
SMILESN#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCS(=O)(=NC(=O)C(F)(F)F)CC5)ccc4c3)c2c1
InChIInChI=1S/C29H24F3N5O3S/c30-29(31,32)28(39)36-41(40)13-11-37(12-14-41)27(38)23-5-4-21-15-19(1-3-22(21)17-23)7-9-34-26-8-10-35-25-6-2-20(18-33)16-24(25)26/h1-6,8,10,15-17H,7,9,11-14H2,(H,34,35)
InChIKeyOKHDNZQOXYLZLM-UHFFFAOYSA-N
XLogP4.93
TPSA115.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
CID 147881461
4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]-1,7-naphthyridine-6-carbonitrile
CID 151453562
[6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 164711582
4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride
CID 142770728
4-[2-[6-(morpholine-4-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile
CID 71679652
tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate
CID 153455087
4-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethylamino]quinazoline-6-carbonitrile
CID 71679494
[6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 164711599
(4-methylpiperazin-1-yl)-[6-[2-(quinazolin-4-ylamino)ethyl]naphthalen-2-yl]methanone
CID 175723152
[6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 162343380
4-bromo-6-isocyanoquinoline;6-iodo-1H-quinolin-4-one;bis([6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone)
CID 164990739
[6-[2-(methylamino)ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 146407864

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide (CID 162464897) is N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide is N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCS(=O)(=NC(=O)C(F)(F)F)CC5)ccc4c3)c2c1.
What is the InChIKey of N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide?
The InChIKey is OKHDNZQOXYLZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O3S/c30-29(31,32)28(39)36-41(40)13-11-37(12-14-41)27(38)23-5-4-21-15-19(1-3-22(21)17-23)7-9-34-26-8-10-35-25-6-2-20(18-33)16-24(25)26/h1-6,8,10,15-17H,7,9,11-14H2,(H,34,35).
What are the key properties of N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide?
N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide has a molecular weight of 579.60 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162464897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).