N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C24H27N7O2S — CID 36531555

IUPACN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4ncnn4c3C)n2)cc1
InChIInChI=1S/C24H27N7O2S/c1-15-20(16(2)31-23(28-15)26-14-27-31)10-11-22(33)30-24-29-21(13-34-24)19-8-6-18(7-9-19)5-4-12-25-17(3)32/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,25,32)(H,29,30,33)
InChIKeyCJQPTTMTROVRET-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.50
Rot. Bonds9

About N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 36531555) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID36531555
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC NameN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4ncnn4c3C)n2)cc1
InChIInChI=1S/C24H27N7O2S/c1-15-20(16(2)31-23(28-15)26-14-27-31)10-11-22(33)30-24-29-21(13-34-24)19-8-6-18(7-9-19)5-4-12-25-17(3)32/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,25,32)(H,29,30,33)
InChIKeyCJQPTTMTROVRET-UHFFFAOYSA-N
XLogP3.50
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 9398428
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 9142256
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 39754238
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]hexanamide
CID 55382237
N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 17492513
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-aminoacetamide;hydrochloride
CID 119271984
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(2-oxo-1-pyridinyl)propanamide
CID 78863437
N-(4-butylphenyl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 9404148
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 29499487
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 46632424
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 55429757
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 119271989

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 36531555) is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is CC(=O)NCCCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4ncnn4c3C)n2)cc1.
What is the InChIKey of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is CJQPTTMTROVRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-15-20(16(2)31-23(28-15)26-14-27-31)10-11-22(33)30-24-29-21(13-34-24)19-8-6-18(7-9-19)5-4-12-25-17(3)32/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,25,32)(H,29,30,33).
What are the key properties of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 477.59 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 36531555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).