4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine

C25H23N5OS2 — CID 145326731

IUPAC4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine
SMILESCNSc1cccnc1.Cc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C19H15N3OS.C6H8N2S/c1-14-18(13-23)21-19(24-14)22(12-16-5-3-2-4-6-16)17-9-7-15(11-20)8-10-17;1-7-9-6-3-2-4-8-5-6/h2-10,13H,12H2,1H3;2-5,7H,1H3
InChIKeyXQSLEAQUDUOPJQ-UHFFFAOYSA-N
MW473.63 g/mol
LogP5.78
Rot. Bonds7

About 4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine

4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine (PubChem CID 145326731) has the molecular formula C25H23N5OS2 and a molecular weight of 473.63 g/mol. Its IUPAC name is 4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine.

Molecular Properties

Compound Name4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine
PubChem CID145326731
Molecular FormulaC25H23N5OS2
Molecular Weight473.63 g/mol
Exact Mass473.13
IUPAC Name4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine
SMILESCNSc1cccnc1.Cc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C19H15N3OS.C6H8N2S/c1-14-18(13-23)21-19(24-14)22(12-16-5-3-2-4-6-16)17-9-7-15(11-20)8-10-17;1-7-9-6-3-2-4-8-5-6/h2-10,13H,12H2,1H3;2-5,7H,1H3
InChIKeyXQSLEAQUDUOPJQ-UHFFFAOYSA-N
XLogP5.78
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028039
4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155027715
4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 155028017
N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol
CID 145326600
4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326829
4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028059
2-[N-benzyl-4-(2-methoxyethoxy)anilino]-5-methyl-1,3-thiazole-4-carbaldehyde
CID 155027707
4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326583
4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326787
2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 135354094
N-[2-[4-cyano-N-(pyridin-2-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide
CID 145326607
4-[3-cyclopentylpropyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155027958

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine?
The IUPAC name of 4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine (CID 145326731) is 4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine.
What is the SMILES notation for 4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine?
The canonical SMILES for 4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine is CNSc1cccnc1.Cc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C=O.
What is the InChIKey of 4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine?
The InChIKey is XQSLEAQUDUOPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS.C6H8N2S/c1-14-18(13-23)21-19(24-14)22(12-16-5-3-2-4-6-16)17-9-7-15(11-20)8-10-17;1-7-9-6-3-2-4-8-5-6/h2-10,13H,12H2,1H3;2-5,7H,1H3.
What are the key properties of 4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine?
4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine has a molecular weight of 473.63 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine is sourced from PubChem (CID 145326731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).