N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide

C20H17BrN6OS — CID 45141352

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide
SMILESCC(C)c1nsc(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)n1
InChIInChI=1S/C20H17BrN6OS/c1-11(2)17-26-20(29-27-17)19(28)25-14-6-7-16-15(9-14)18(23-10-22-16)24-13-5-3-4-12(21)8-13/h3-11H,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyJYRQQTDGMXEQRW-UHFFFAOYSA-N
MW469.37 g/mol
LogP5.36
Rot. Bonds5

About N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide (PubChem CID 45141352) has the molecular formula C20H17BrN6OS and a molecular weight of 469.37 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide
PubChem CID45141352
Molecular FormulaC20H17BrN6OS
Molecular Weight469.37 g/mol
Exact Mass468.04
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide
SMILESCC(C)c1nsc(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)n1
InChIInChI=1S/C20H17BrN6OS/c1-11(2)17-26-20(29-27-17)19(28)25-14-6-7-16-15(9-14)18(23-10-22-16)24-13-5-3-4-12(21)8-13/h3-11H,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyJYRQQTDGMXEQRW-UHFFFAOYSA-N
XLogP5.36
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide with MolForge

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Related Compounds

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875
4-N-(3-bromophenyl)-6-N-butan-2-ylquinazoline-4,6-diamine
CID 152645355
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717
1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569335
N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide
CID 18176145
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide
CID 5328962
N-[4-(3-bromoanilino)-7-methylquinazolin-6-yl]acetamide
CID 143862897

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide (CID 45141352) is N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide is CC(C)c1nsc(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)n1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide?
The InChIKey is JYRQQTDGMXEQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6OS/c1-11(2)17-26-20(29-27-17)19(28)25-14-6-7-16-15(9-14)18(23-10-22-16)24-13-5-3-4-12(21)8-13/h3-11H,1-2H3,(H,25,28)(H,22,23,24).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide has a molecular weight of 469.37 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide is sourced from PubChem (CID 45141352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).