N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide

C26H24F3N5O2S — CID 24734644

IUPACN-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)c1
InChIInChI=1S/C26H24F3N5O2S/c1-36-19-5-2-4-18(14-19)31-25(35)34-10-3-9-33(11-12-34)24-20-6-7-22(26(27,28)29)32-23(20)21(15-30-24)17-8-13-37-16-17/h2,4-8,13-16H,3,9-12H2,1H3,(H,31,35)
InChIKeyBPCGGCYTFDISIQ-UHFFFAOYSA-N
MW527.57 g/mol
LogP6.13
Rot. Bonds4

About N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide

N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide (PubChem CID 24734644) has the molecular formula C26H24F3N5O2S and a molecular weight of 527.57 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide
PubChem CID24734644
Molecular FormulaC26H24F3N5O2S
Molecular Weight527.57 g/mol
Exact Mass527.16
IUPAC NameN-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)c1
InChIInChI=1S/C26H24F3N5O2S/c1-36-19-5-2-4-18(14-19)31-25(35)34-10-3-9-33(11-12-34)24-20-6-7-22(26(27,28)29)32-23(20)21(15-30-24)17-8-13-37-16-17/h2,4-8,13-16H,3,9-12H2,1H3,(H,31,35)
InChIKeyBPCGGCYTFDISIQ-UHFFFAOYSA-N
XLogP6.13
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide
CID 24734643
N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxamide
CID 24734605
1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 24734629
1,2-oxazol-5-yl-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]methanone
CID 24734599
1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 24734768
N-[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethyl]acetamide
CID 24735957
5-piperazin-1-yl-8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridine
CID 24734609
(4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
CID 24734771
N-(3-methoxyphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 4246627
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
4-(6,8-dichloro-2-ethylquinazolin-4-yl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 83282802
N-(3-methoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 1447625

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide (CID 24734644) is N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide is COc1cccc(NC(=O)N2CCCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is BPCGGCYTFDISIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2S/c1-36-19-5-2-4-18(14-19)31-25(35)34-10-3-9-33(11-12-34)24-20-6-7-22(26(27,28)29)32-23(20)21(15-30-24)17-8-13-37-16-17/h2,4-8,13-16H,3,9-12H2,1H3,(H,31,35).
What are the key properties of N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide?
N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 24734644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).