4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide

C25H25N5O2S2 — CID 5245224

IUPAC4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide
SMILESCC(C)N1CCc2nc(SCC(=O)Nc3ccc(C(N)=O)cc3)c(C#N)c(-c3cccs3)c2C1
InChIInChI=1S/C25H25N5O2S2/c1-15(2)30-10-9-20-19(13-30)23(21-4-3-11-33-21)18(12-26)25(29-20)34-14-22(31)28-17-7-5-16(6-8-17)24(27)32/h3-8,11,15H,9-10,13-14H2,1-2H3,(H2,27,32)(H,28,31)
InChIKeyHKGGRBIVNUMPTK-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.28
Rot. Bonds7

About 4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide

4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 5245224) has the molecular formula C25H25N5O2S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID5245224
Molecular FormulaC25H25N5O2S2
Molecular Weight491.64 g/mol
Exact Mass491.14
IUPAC Name4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide
SMILESCC(C)N1CCc2nc(SCC(=O)Nc3ccc(C(N)=O)cc3)c(C#N)c(-c3cccs3)c2C1
InChIInChI=1S/C25H25N5O2S2/c1-15(2)30-10-9-20-19(13-30)23(21-4-3-11-33-21)18(12-26)25(29-20)34-14-22(31)28-17-7-5-16(6-8-17)24(27)32/h3-8,11,15H,9-10,13-14H2,1-2H3,(H2,27,32)(H,28,31)
InChIKeyHKGGRBIVNUMPTK-UHFFFAOYSA-N
XLogP4.28
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1041832
2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
CID 3426939
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide
CID 2746707
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 25065638
ethyl 4-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 5229923
2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 3969836
2-benzylsulfanyl-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 11988169
1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
CID 139233078
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol
CID 12005523
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2268945
2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 3333728
propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate
CID 6959043

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide (CID 5245224) is 4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide is CC(C)N1CCc2nc(SCC(=O)Nc3ccc(C(N)=O)cc3)c(C#N)c(-c3cccs3)c2C1.
What is the InChIKey of 4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is HKGGRBIVNUMPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S2/c1-15(2)30-10-9-20-19(13-30)23(21-4-3-11-33-21)18(12-26)25(29-20)34-14-22(31)28-17-7-5-16(6-8-17)24(27)32/h3-8,11,15H,9-10,13-14H2,1-2H3,(H2,27,32)(H,28,31).
What are the key properties of 4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide?
4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 491.64 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 5245224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).