N-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide

C25H25F3N6O2S — CID 24735947

IUPACN-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccco1)N1CCN(CCNc2ncc(-c3ccsc3)c3nc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C25H25F3N6O2S/c26-25(27,28)21-4-3-19-22(32-21)20(17-5-13-37-16-17)15-30-23(19)29-6-7-33-8-10-34(11-9-33)24(35)31-14-18-2-1-12-36-18/h1-5,12-13,15-16H,6-11,14H2,(H,29,30)(H,31,35)
InChIKeyLQKJHLQCXCIGGW-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.91
Rot. Bonds7

About N-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide

N-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 24735947) has the molecular formula C25H25F3N6O2S and a molecular weight of 530.58 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide
PubChem CID24735947
Molecular FormulaC25H25F3N6O2S
Molecular Weight530.58 g/mol
Exact Mass530.17
IUPAC NameN-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccco1)N1CCN(CCNc2ncc(-c3ccsc3)c3nc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C25H25F3N6O2S/c26-25(27,28)21-4-3-19-22(32-21)20(17-5-13-37-16-17)15-30-23(19)29-6-7-33-8-10-34(11-9-33)24(35)31-14-18-2-1-12-36-18/h1-5,12-13,15-16H,6-11,14H2,(H,29,30)(H,31,35)
InChIKeyLQKJHLQCXCIGGW-UHFFFAOYSA-N
XLogP4.91
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-2-((5-morpholino-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)thio)acetamide
CID 1265413
6-[[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]-N-(furan-2-ylmethyl)pyridine-3-carboxamide
CID 49791358
Furan-2-yl-[4-(2-thiophen-3-ylquinazolin-4-yl)piperazin-1-yl]methanone
CID 25474131
N-(furan-2-ylmethyl)-2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135415414
6-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(furan-2-ylmethyl)pyridine-3-carboxamide
CID 155569007
US10030016, Example 3.28
CID 68160403
US10030016, Example 3.17
CID 68160677
5-methyl-N-[(5-methyl-2-furyl)methyl]-6-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}thieno[2,3-d]pyrimidin-4-amine
CID 45167428
5-(furan-3-yl)-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 168271118
Furan-2-yl-[4-(6-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 172438416
N-(4,5-dimethyl-3-((4-(pyridin-2-yl)piperazin-1-yl)(pyridin-3-yl)methyl)thiophen-2-yl)furan-2-carboxamide
CID 5068380
N-[3-cyano-4-(furan-2-ylmethylamino)quinolin-2-yl]thiophene-2-carboxamide
CID 10133992

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide (CID 24735947) is N-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide is O=C(NCc1ccco1)N1CCN(CCNc2ncc(-c3ccsc3)c3nc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide?
The InChIKey is LQKJHLQCXCIGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2S/c26-25(27,28)21-4-3-19-22(32-21)20(17-5-13-37-16-17)15-30-23(19)29-6-7-33-8-10-34(11-9-33)24(35)31-14-18-2-1-12-36-18/h1-5,12-13,15-16H,6-11,14H2,(H,29,30)(H,31,35).
What are the key properties of N-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide?
N-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[2-[[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 24735947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).