(2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

C17H18N6OS — CID 70756393

IUPAC(2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCc1nc(C(=O)N2CCc3nnc(Cc4cccnc4)n3CC2)cs1
InChIInChI=1S/C17H18N6OS/c1-12-19-14(11-25-12)17(24)22-6-4-15-20-21-16(23(15)8-7-22)9-13-3-2-5-18-10-13/h2-3,5,10-11H,4,6-9H2,1H3
InChIKeyZPCLBURWNNQJNF-UHFFFAOYSA-N
MW354.44 g/mol
LogP1.73
Rot. Bonds3

About (2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

(2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (PubChem CID 70756393) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
PubChem CID70756393
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name(2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCc1nc(C(=O)N2CCc3nnc(Cc4cccnc4)n3CC2)cs1
InChIInChI=1S/C17H18N6OS/c1-12-19-14(11-25-12)17(24)22-6-4-15-20-21-16(23(15)8-7-22)9-13-3-2-5-18-10-13/h2-3,5,10-11H,4,6-9H2,1H3
InChIKeyZPCLBURWNNQJNF-UHFFFAOYSA-N
XLogP1.73
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone with MolForge

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Related Compounds

(2-methyl-1,3-thiazol-4-yl)-[3-[(pyridin-3-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 131696575
2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 118789179
(3R)-3-pyrazol-1-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
CID 97143512
(2-methyl-1,3-thiazol-4-yl)-[2-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 131690678
6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one
CID 77094516
(2-methyl-1,3-thiazol-4-yl)-[(3R)-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97197914
(2-methyl-1,3-thiazol-4-yl)-[3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72886278
(2-methyl-1,3-thiazol-4-yl)-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131658059
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 47445163
(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
CID 77091292
(2-methyl-1,3-thiazol-4-yl)-[(7R)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124809043
(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone
CID 70762589

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (CID 70756393) is (2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is Cc1nc(C(=O)N2CCc3nnc(Cc4cccnc4)n3CC2)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The InChIKey is ZPCLBURWNNQJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-12-19-14(11-25-12)17(24)22-6-4-15-20-21-16(23(15)8-7-22)9-13-3-2-5-18-10-13/h2-3,5,10-11H,4,6-9H2,1H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
(2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone has a molecular weight of 354.44 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 70756393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).