2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole

C16H24N6S — CID 97405626

IUPAC2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCCn3c(CN4CCCC4)nnc3C2)cs1
InChIInChI=1S/C16H24N6S/c1-13-17-14(12-23-13)9-21-7-4-8-22-15(18-19-16(22)11-21)10-20-5-2-3-6-20/h12H,2-11H2,1H3
InChIKeyOYGYIVNQOAGGQN-UHFFFAOYSA-N
MW332.48 g/mol
LogP2.04
Rot. Bonds4

About 2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole

2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole (PubChem CID 97405626) has the molecular formula C16H24N6S and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
PubChem CID97405626
Molecular FormulaC16H24N6S
Molecular Weight332.48 g/mol
Exact Mass332.18
IUPAC Name2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCCn3c(CN4CCCC4)nnc3C2)cs1
InChIInChI=1S/C16H24N6S/c1-13-17-14(12-23-13)9-21-7-4-8-22-15(18-19-16(22)11-21)10-20-5-2-3-6-20/h12H,2-11H2,1H3
InChIKeyOYGYIVNQOAGGQN-UHFFFAOYSA-N
XLogP2.04
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

ethane;2-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 143966374
2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
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2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119291
8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97413613
2-methyl-4-(piperazin-1-ylmethyl)-1,3-thiazole;dihydrochloride
CID 46735539
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(morpholin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 97405694
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 60643680
cyclohexyl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 110714326
2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)-1,3-thiazole
CID 157011120
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23881320
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-3-ol
CID 60645207
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CID 90485341

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole (CID 97405626) is 2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole is Cc1nc(CN2CCCn3c(CN4CCCC4)nnc3C2)cs1.
What is the InChIKey of 2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole?
The InChIKey is OYGYIVNQOAGGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6S/c1-13-17-14(12-23-13)9-21-7-4-8-22-15(18-19-16(22)11-21)10-20-5-2-3-6-20/h12H,2-11H2,1H3.
What are the key properties of 2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole?
2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole has a molecular weight of 332.48 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97405626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).