N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide

C50H45N11O3S3 — CID 158711442

IUPACN-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2csc(Cc3ccncn3)n2)cc1.O=C(NCc1ccccc1)c1csc(Cc2ccncc2)n1.O=C(NCc1ccccc1)c1csc(Cc2ccncn2)n1
InChIInChI=1S/C17H16N4OS.C17H15N3OS.C16H14N4OS/c1-12-2-4-13(5-3-12)9-19-17(22)15-10-23-16(21-15)8-14-6-7-18-11-20-14;21-17(19-11-14-4-2-1-3-5-14)15-12-22-16(20-15)10-13-6-8-18-9-7-13;21-16(18-9-12-4-2-1-3-5-12)14-10-22-15(20-14)8-13-6-7-17-11-19-13/h2-7,10-11H,8-9H2,1H3,(H,19,22);1-9,12H,10-11H2,(H,19,21);1-7,10-11H,8-9H2,(H,18,21)
InChIKeyIITUBUXPVNHIHJ-UHFFFAOYSA-N
MW944.19 g/mol
LogP8.28
Rot. Bonds15

About N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide

N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 158711442) has the molecular formula C50H45N11O3S3 and a molecular weight of 944.19 g/mol. Its IUPAC name is N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID158711442
Molecular FormulaC50H45N11O3S3
Molecular Weight944.19 g/mol
Exact Mass943.29
IUPAC NameN-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2csc(Cc3ccncn3)n2)cc1.O=C(NCc1ccccc1)c1csc(Cc2ccncc2)n1.O=C(NCc1ccccc1)c1csc(Cc2ccncn2)n1
InChIInChI=1S/C17H16N4OS.C17H15N3OS.C16H14N4OS/c1-12-2-4-13(5-3-12)9-19-17(22)15-10-23-16(21-15)8-14-6-7-18-11-20-14;21-17(19-11-14-4-2-1-3-5-14)15-12-22-16(20-15)10-13-6-8-18-9-7-13;21-16(18-9-12-4-2-1-3-5-12)14-10-22-15(20-14)8-13-6-7-17-11-19-13/h2-7,10-11H,8-9H2,1H3,(H,19,22);1-9,12H,10-11H2,(H,19,21);1-7,10-11H,8-9H2,(H,18,21)
InChIKeyIITUBUXPVNHIHJ-UHFFFAOYSA-N
XLogP8.28
TPSA190.42 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.19
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-amino-N-[(3-methyl-2-pyridinyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 46225677
2-[8-[6-[[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-5-carboxamide
CID 137639667
8-[2-[6-(1,3-Benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-4-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 117778069
US10906896, Cpd 8290
CID 122650687
2-phenyl-N-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 49676384
N-Benzyl-2-{1-methyl-1H-pyrrolo[2,3-B]pyridin-3-YL}-1,3-thiazole-4-carboxamide
CID 53173086
5-(2-Fluorophenyl)-4-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)-2-(3-pyridinyl)pyrimidine
CID 45251672
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 87095139
2-[2-[2-(3-fluoro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 155071157
4-{1-[(2-Methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}-5-phenyl-2-(4-pyridinyl)pyrimidine
CID 45251711
N-(1-Benzylpiperidin-4-YL)-2-[6-(pyrrolidin-1-YL)pyridin-3-YL]-1,3-thiazole-4-carboxamide
CID 53145687
[4-[2-[Methyl(2-phenylethyl)amino]pyrimidin-4-yl]piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
CID 155901358

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide (CID 158711442) is N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide is Cc1ccc(CNC(=O)c2csc(Cc3ccncn3)n2)cc1.O=C(NCc1ccccc1)c1csc(Cc2ccncc2)n1.O=C(NCc1ccccc1)c1csc(Cc2ccncn2)n1.
What is the InChIKey of N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is IITUBUXPVNHIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS.C17H15N3OS.C16H14N4OS/c1-12-2-4-13(5-3-12)9-19-17(22)15-10-23-16(21-15)8-14-6-7-18-11-20-14;21-17(19-11-14-4-2-1-3-5-14)15-12-22-16(20-15)10-13-6-8-18-9-7-13;21-16(18-9-12-4-2-1-3-5-12)14-10-22-15(20-14)8-13-6-7-17-11-19-13/h2-7,10-11H,8-9H2,1H3,(H,19,22);1-9,12H,10-11H2,(H,19,21);1-7,10-11H,8-9H2,(H,18,21).
What are the key properties of N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 944.19 g/mol, XLogP of 8.28, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158711442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).