N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide

C20H14ClN5OS — CID 11661454

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H14ClN5OS/c21-15-5-1-13(2-6-15)17-11-28-20(25-17)26-19(27)14-3-7-16(8-4-14)24-18-9-10-22-12-23-18/h1-12H,(H,22,23,24)(H,25,26,27)
InChIKeyAKJAPJSPYTVXLW-UHFFFAOYSA-N
MW407.89 g/mol
LogP5.25
Rot. Bonds5

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11661454) has the molecular formula C20H14ClN5OS and a molecular weight of 407.89 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11661454
Molecular FormulaC20H14ClN5OS
Molecular Weight407.89 g/mol
Exact Mass407.06
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H14ClN5OS/c21-15-5-1-13(2-6-15)17-11-28-20(25-17)26-19(27)14-3-7-16(8-4-14)24-18-9-10-22-12-23-18/h1-12H,(H,22,23,24)(H,25,26,27)
InChIKeyAKJAPJSPYTVXLW-UHFFFAOYSA-N
XLogP5.25
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.89
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11661454) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is AKJAPJSPYTVXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5OS/c21-15-5-1-13(2-6-15)17-11-28-20(25-17)26-19(27)14-3-7-16(8-4-14)24-18-9-10-22-12-23-18/h1-12H,(H,22,23,24)(H,25,26,27).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 407.89 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11661454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).