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

C20H13ClFN5OS — CID 11582671

IUPACN-[4-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H13ClFN5OS/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)
InChIKeyBIAWXJBCVSFUFA-UHFFFAOYSA-N
MW425.88 g/mol
LogP5.39
Rot. Bonds5

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

N-[4-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11582671) has the molecular formula C20H13ClFN5OS and a molecular weight of 425.88 g/mol. Its IUPAC name is N-[4-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11582671
Molecular FormulaC20H13ClFN5OS
Molecular Weight425.88 g/mol
Exact Mass425.05
IUPAC NameN-[4-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H13ClFN5OS/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)
InChIKeyBIAWXJBCVSFUFA-UHFFFAOYSA-N
XLogP5.39
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Pyridinecarboxamide, N-(4-(4-chlorophenyl)-2-thiazolyl)-
CID 684716
1-(4-{[4-(Pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)ethanone
CID 972912
2-fluoro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 3267821
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 1358652
4-acetamido-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]benzamide
CID 2460890
4-acetamido-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 2463732
4-chloro-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3462248
3-Chloro-N-(4-pyridin-2-yl-thiazol-2-yl)-benzamide
CID 3534313
4-(pyrimidin-4-ylamino)-N-(4-(6-(trifluoromethyl)pyridin-2-yl)thiazol-2-yl)benzamide
CID 11503128
N-(4-(3-bromophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11518094
N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11518228
N-(4-(3,4-difluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11531618

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[4-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11582671) is N-[4-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[4-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1nc(-c2ccc(Cl)cc2F)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[4-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is BIAWXJBCVSFUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN5OS/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-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[4-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 425.88 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11582671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).