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

C20H13Cl2N5OS — CID 11626389

IUPACN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H13Cl2N5OS/c21-13-3-6-15(16(22)9-13)17-10-29-20(26-17)27-19(28)12-1-4-14(5-2-12)25-18-7-8-23-11-24-18/h1-11H,(H,23,24,25)(H,26,27,28)
InChIKeyDIMMAFCTMAWZAJ-UHFFFAOYSA-N
MW442.33 g/mol
LogP5.90
Rot. Bonds5

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

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11626389) has the molecular formula C20H13Cl2N5OS and a molecular weight of 442.33 g/mol. Its IUPAC name is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11626389
Molecular FormulaC20H13Cl2N5OS
Molecular Weight442.33 g/mol
Exact Mass441.02
IUPAC NameN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H13Cl2N5OS/c21-13-3-6-15(16(22)9-13)17-10-29-20(26-17)27-19(28)12-1-4-14(5-2-12)25-18-7-8-23-11-24-18/h1-11H,(H,23,24,25)(H,26,27,28)
InChIKeyDIMMAFCTMAWZAJ-UHFFFAOYSA-N
XLogP5.90
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11626389) is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is DIMMAFCTMAWZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N5OS/c21-13-3-6-15(16(22)9-13)17-10-29-20(26-17)27-19(28)12-1-4-14(5-2-12)25-18-7-8-23-11-24-18/h1-11H,(H,23,24,25)(H,26,27,28).
What are the key properties of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 442.33 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11626389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).