N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

C21H17BrN4O2S2 — CID 23775081

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESCn1c(SCCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nc2ccccc2c1=O
InChIInChI=1S/C21H17BrN4O2S2/c1-26-19(28)15-4-2-3-5-16(15)24-21(26)29-11-10-18(27)25-20-23-17(12-30-20)13-6-8-14(22)9-7-13/h2-9,12H,10-11H2,1H3,(H,23,25,27)
InChIKeyHTYXTBKHLRZYDM-UHFFFAOYSA-N
MW501.43 g/mol
LogP4.94
Rot. Bonds6

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (PubChem CID 23775081) has the molecular formula C21H17BrN4O2S2 and a molecular weight of 501.43 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
PubChem CID23775081
Molecular FormulaC21H17BrN4O2S2
Molecular Weight501.43 g/mol
Exact Mass500.00
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESCn1c(SCCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nc2ccccc2c1=O
InChIInChI=1S/C21H17BrN4O2S2/c1-26-19(28)15-4-2-3-5-16(15)24-21(26)29-11-10-18(27)25-20-23-17(12-30-20)13-6-8-14(22)9-7-13/h2-9,12H,10-11H2,1H3,(H,23,25,27)
InChIKeyHTYXTBKHLRZYDM-UHFFFAOYSA-N
XLogP4.94
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromophenyl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23745961
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 46611246
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23973151
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34807259
methyl 2-[2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 24668387
N-(2,4-dimethylphenyl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23945130
N-(4-phenyl-1,3-thiazol-2-yl)-3-quinolin-2-ylsulfanylpropanamide
CID 39765830
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19715656
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 35772920
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 23917004
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 55447598
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 5300248

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (CID 23775081) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is Cn1c(SCCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nc2ccccc2c1=O.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is HTYXTBKHLRZYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2S2/c1-26-19(28)15-4-2-3-5-16(15)24-21(26)29-11-10-18(27)25-20-23-17(12-30-20)13-6-8-14(22)9-7-13/h2-9,12H,10-11H2,1H3,(H,23,25,27).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 501.43 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 23775081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).