N-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C17H15BrN4O3S — CID 75400915

IUPACN-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1csc2ncc(C(=O)NCCNC(=O)c3cccc(Br)c3)c(=O)n12
InChIInChI=1S/C17H15BrN4O3S/c1-10-9-26-17-21-8-13(16(25)22(10)17)15(24)20-6-5-19-14(23)11-3-2-4-12(18)7-11/h2-4,7-9H,5-6H2,1H3,(H,19,23)(H,20,24)
InChIKeyPIIOZIPTDNAVAH-UHFFFAOYSA-N
MW435.30 g/mol
LogP1.99
Rot. Bonds5

About N-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 75400915) has the molecular formula C17H15BrN4O3S and a molecular weight of 435.30 g/mol. Its IUPAC name is N-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID75400915
Molecular FormulaC17H15BrN4O3S
Molecular Weight435.30 g/mol
Exact Mass434.00
IUPAC NameN-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1csc2ncc(C(=O)NCCNC(=O)c3cccc(Br)c3)c(=O)n12
InChIInChI=1S/C17H15BrN4O3S/c1-10-9-26-17-21-8-13(16(25)22(10)17)15(24)20-6-5-19-14(23)11-3-2-4-12(18)7-11/h2-4,7-9H,5-6H2,1H3,(H,19,23)(H,20,24)
InChIKeyPIIOZIPTDNAVAH-UHFFFAOYSA-N
XLogP1.99
TPSA92.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-bromobenzoyl)amino]ethyl]-2-methylbenzamide
CID 108539696
N-cyclopropyl-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248321
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248322
methyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 75412267
N-(4-chlorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5046966
3-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51564201
2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid
CID 113083357
N-[(2S)-1-methoxypropan-2-yl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51564193
3-methyl-N-(2-methylprop-2-enoxy)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126471182
3-methyl-N-[3-(1-methylimidazol-2-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 167916723
N-[2-[(3-bromobenzoyl)amino]ethyl]naphthalene-1-carboxamide
CID 108539666
3-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49357196

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 75400915) is N-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is Cc1csc2ncc(C(=O)NCCNC(=O)c3cccc(Br)c3)c(=O)n12.
What is the InChIKey of N-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is PIIOZIPTDNAVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O3S/c1-10-9-26-17-21-8-13(16(25)22(10)17)15(24)20-6-5-19-14(23)11-3-2-4-12(18)7-11/h2-4,7-9H,5-6H2,1H3,(H,19,23)(H,20,24).
What are the key properties of N-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 435.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromobenzoyl)amino]ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 75400915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).