N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide

C23H20N6O2S — CID 5272452

IUPACN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide
SMILESNc1nc(-c2ccc(NC(=O)CN(Cc3ccccc3)C(=O)c3ccncn3)cc2)cs1
InChIInChI=1S/C23H20N6O2S/c24-23-28-20(14-32-23)17-6-8-18(9-7-17)27-21(30)13-29(12-16-4-2-1-3-5-16)22(31)19-10-11-25-15-26-19/h1-11,14-15H,12-13H2,(H2,24,28)(H,27,30)
InChIKeySLLVLDCNMCIIMR-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.46
Rot. Bonds7

About N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide (PubChem CID 5272452) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide
PubChem CID5272452
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC NameN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide
SMILESNc1nc(-c2ccc(NC(=O)CN(Cc3ccccc3)C(=O)c3ccncn3)cc2)cs1
InChIInChI=1S/C23H20N6O2S/c24-23-28-20(14-32-23)17-6-8-18(9-7-17)27-21(30)13-29(12-16-4-2-1-3-5-16)22(31)19-10-11-25-15-26-19/h1-11,14-15H,12-13H2,(H2,24,28)(H,27,30)
InChIKeySLLVLDCNMCIIMR-UHFFFAOYSA-N
XLogP3.46
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Masitinib
CID 10074640
4-fluoro-N-(4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl)-N-methylbenzamide
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Thiazovivin
CID 46209426
N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 790259
4-Pyrimidinecarboxamide,2-amino-6-(4-methyl-2-thiazolyl)-n-(2-pyridinylmethyl)-
CID 11313388
(18F)Fitm
CID 53233900
5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 58548384
N-{3-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-benzyl}-acetamide
CID 10361685
Pyrimidine-4-carboxamide, 37
CID 11404621
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162648381
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162662281
N-{4-[2-(2-pyrimidinylamino)-1,3-thiazol-4-yl]phenyl}acetamide
CID 972289

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide (CID 5272452) is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide is Nc1nc(-c2ccc(NC(=O)CN(Cc3ccccc3)C(=O)c3ccncn3)cc2)cs1.
What is the InChIKey of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide?
The InChIKey is SLLVLDCNMCIIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c24-23-28-20(14-32-23)17-6-8-18(9-7-17)27-21(30)13-29(12-16-4-2-1-3-5-16)22(31)19-10-11-25-15-26-19/h1-11,14-15H,12-13H2,(H2,24,28)(H,27,30).
What are the key properties of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide?
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylpyrimidine-4-carboxamide is sourced from PubChem (CID 5272452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).