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

C20H14BrN5OS — CID 11518094

IUPACN-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2cccc(Br)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H14BrN5OS/c21-15-3-1-2-14(10-15)17-11-28-20(25-17)26-19(27)13-4-6-16(7-5-13)24-18-8-9-22-12-23-18/h1-12H,(H,22,23,24)(H,25,26,27)
InChIKeyMSFUMXGUTZFLBS-UHFFFAOYSA-N
MW452.34 g/mol
LogP5.36
Rot. Bonds5

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

N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11518094) has the molecular formula C20H14BrN5OS and a molecular weight of 452.34 g/mol. Its IUPAC name is N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11518094
Molecular FormulaC20H14BrN5OS
Molecular Weight452.34 g/mol
Exact Mass451.01
IUPAC NameN-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2cccc(Br)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H14BrN5OS/c21-15-3-1-2-14(10-15)17-11-28-20(25-17)26-19(27)13-4-6-16(7-5-13)24-18-8-9-22-12-23-18/h1-12H,(H,22,23,24)(H,25,26,27)
InChIKeyMSFUMXGUTZFLBS-UHFFFAOYSA-N
XLogP5.36
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-(4-bromophenyl)thiazol-2-yl)nicotinamide
CID 1114484
1-(4-{[4-(Pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)ethanone
CID 972912
2-bromo-N-(4-(pyridin-2-yl)thiazol-2-yl)benzamide
CID 2454286
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
3-bromo-N-[4-(2-pyridyl)thiazol-2-yl]benzamide
CID 4126703
4-(pyrimidin-4-ylamino)-N-(4-(6-(trifluoromethyl)pyridin-2-yl)thiazol-2-yl)benzamide
CID 11503128
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
N-(4-(3,4-dichlorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11532298
4-(6-(dimethylamino)pyrimidin-4-ylamino)-N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)benzamide
CID 11569630
N-(4-(4-chloro-2-fluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11582671

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11518094) is N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1nc(-c2cccc(Br)c2)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is MSFUMXGUTZFLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN5OS/c21-15-3-1-2-14(10-15)17-11-28-20(25-17)26-19(27)13-4-6-16(7-5-13)24-18-8-9-22-12-23-18/h1-12H,(H,22,23,24)(H,25,26,27).
What are the key properties of N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 452.34 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11518094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).