N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C24H22N4O3S — CID 155546116

IUPACN-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESC#Cc1ccc(NC(=O)c2cc(OC)ccc2NC(=O)c2nc3c(s2)CN(C)CC3)cc1
InChIInChI=1S/C24H22N4O3S/c1-4-15-5-7-16(8-6-15)25-22(29)18-13-17(31-3)9-10-19(18)26-23(30)24-27-20-11-12-28(2)14-21(20)32-24/h1,5-10,13H,11-12,14H2,2-3H3,(H,25,29)(H,26,30)
InChIKeyQRJZLTBESFOGQC-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.63
Rot. Bonds5

About N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 155546116) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID155546116
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC NameN-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESC#Cc1ccc(NC(=O)c2cc(OC)ccc2NC(=O)c2nc3c(s2)CN(C)CC3)cc1
InChIInChI=1S/C24H22N4O3S/c1-4-15-5-7-16(8-6-15)25-22(29)18-13-17(31-3)9-10-19(18)26-23(30)24-27-20-11-12-28(2)14-21(20)32-24/h1,5-10,13H,11-12,14H2,2-3H3,(H,25,29)(H,26,30)
InChIKeyQRJZLTBESFOGQC-UHFFFAOYSA-N
XLogP3.63
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 155546116) is N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is C#Cc1ccc(NC(=O)c2cc(OC)ccc2NC(=O)c2nc3c(s2)CN(C)CC3)cc1.
What is the InChIKey of N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is QRJZLTBESFOGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-4-15-5-7-16(8-6-15)25-22(29)18-13-17(31-3)9-10-19(18)26-23(30)24-27-20-11-12-28(2)14-21(20)32-24/h1,5-10,13H,11-12,14H2,2-3H3,(H,25,29)(H,26,30).
What are the key properties of N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 155546116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).