N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide

C22H20N4O2S — CID 2452631

IUPACN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCc1cc(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H20N4O2S/c1-14-10-18(15(2)26(14)12-16-6-4-3-5-7-16)19-13-29-22(24-19)25-21(28)17-8-9-20(27)23-11-17/h3-11,13H,12H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyIVESBMVHBKDNPC-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.22
Rot. Bonds5

About N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide

N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 2452631) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID2452631
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCc1cc(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H20N4O2S/c1-14-10-18(15(2)26(14)12-16-6-4-3-5-7-16)19-13-29-22(24-19)25-21(28)17-8-9-20(27)23-11-17/h3-11,13H,12H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyIVESBMVHBKDNPC-UHFFFAOYSA-N
XLogP4.22
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide
CID 2451829
6-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyridine-3-carboxamide
CID 8005265
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11918014
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide
CID 4831332
4-acetamido-N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2457145
N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide
CID 112830582
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2543945
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 4826765
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 25475169
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 17444447
N-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 24569835
N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 16881607

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide (CID 2452631) is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide is Cc1cc(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)c(C)n1Cc1ccccc1.
What is the InChIKey of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is IVESBMVHBKDNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14-10-18(15(2)26(14)12-16-6-4-3-5-7-16)19-13-29-22(24-19)25-21(28)17-8-9-20(27)23-11-17/h3-11,13H,12H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 2452631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).