6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide

C27H29N3O2S — CID 127029111

IUPAC6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CSc3c(C4CC4)c(Cc4cccc(C)c4C)c(N)c(=O)n32)cc1
InChIInChI=1S/C27H29N3O2S/c1-15-7-11-20(12-8-15)29-25(31)22-14-33-27-23(18-9-10-18)21(24(28)26(32)30(22)27)13-19-6-4-5-16(2)17(19)3/h4-8,11-12,18,22H,9-10,13-14,28H2,1-3H3,(H,29,31)
InChIKeyIBXFZDRMUYBTMJ-UHFFFAOYSA-N
MW459.62 g/mol
LogP5.11
Rot. Bonds5

About 6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide

6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide (PubChem CID 127029111) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
PubChem CID127029111
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CSc3c(C4CC4)c(Cc4cccc(C)c4C)c(N)c(=O)n32)cc1
InChIInChI=1S/C27H29N3O2S/c1-15-7-11-20(12-8-15)29-25(31)22-14-33-27-23(18-9-10-18)21(24(28)26(32)30(22)27)13-19-6-4-5-16(2)17(19)3/h4-8,11-12,18,22H,9-10,13-14,28H2,1-3H3,(H,29,31)
InChIKeyIBXFZDRMUYBTMJ-UHFFFAOYSA-N
XLogP5.11
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide?
The IUPAC name of 6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide (CID 127029111) is 6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide is Cc1ccc(NC(=O)C2CSc3c(C4CC4)c(Cc4cccc(C)c4C)c(N)c(=O)n32)cc1.
What is the InChIKey of 6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide?
The InChIKey is IBXFZDRMUYBTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-15-7-11-20(12-8-15)29-25(31)22-14-33-27-23(18-9-10-18)21(24(28)26(32)30(22)27)13-19-6-4-5-16(2)17(19)3/h4-8,11-12,18,22H,9-10,13-14,28H2,1-3H3,(H,29,31).
What are the key properties of 6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide?
6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-cyclopropyl-7-[(2,3-dimethylphenyl)methyl]-N-(4-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 127029111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).