N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide

C21H22N6O2S — CID 42323543

IUPACN-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide
SMILESCSc1ccccc1C(=O)N1CCc2nnc(CNC(=O)c3ccncc3)n2CC1
InChIInChI=1S/C21H22N6O2S/c1-30-17-5-3-2-4-16(17)21(29)26-11-8-18-24-25-19(27(18)13-12-26)14-23-20(28)15-6-9-22-10-7-15/h2-7,9-10H,8,11-14H2,1H3,(H,23,28)
InChIKeyOSEZKYDKTQCAPS-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.02
Rot. Bonds5

About N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide

N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide (PubChem CID 42323543) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide
PubChem CID42323543
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC NameN-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide
SMILESCSc1ccccc1C(=O)N1CCc2nnc(CNC(=O)c3ccncc3)n2CC1
InChIInChI=1S/C21H22N6O2S/c1-30-17-5-3-2-4-16(17)21(29)26-11-8-18-24-25-19(27(18)13-12-26)14-23-20(28)15-6-9-22-10-7-15/h2-7,9-10H,8,11-14H2,1H3,(H,23,28)
InChIKeyOSEZKYDKTQCAPS-UHFFFAOYSA-N
XLogP2.02
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 26358650
N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 42372909
N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
CID 133115221
(2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
CID 126463021
methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate
CID 17444434
(2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707478
N-[[7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide
CID 42248539
N-[(3-fluorophenyl)methyl]-9-methoxy-3-(2-methylsulfanylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 26348089
4-fluoro-N-[[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
CID 42592562
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide
CID 118759606
[4-methyl-4-(methylamino)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 115304551
1-(2-methylsulfanylbenzoyl)piperidine-4-carbonitrile
CID 28665910

Frequently Asked Questions

What is the IUPAC name of N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide (CID 42323543) is N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide is CSc1ccccc1C(=O)N1CCc2nnc(CNC(=O)c3ccncc3)n2CC1.
What is the InChIKey of N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide?
The InChIKey is OSEZKYDKTQCAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-30-17-5-3-2-4-16(17)21(29)26-11-8-18-24-25-19(27(18)13-12-26)14-23-20(28)15-6-9-22-10-7-15/h2-7,9-10H,8,11-14H2,1H3,(H,23,28).
What are the key properties of N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide?
N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 42323543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).