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

C17H21N5O2S — CID 42248539

IUPACN-[[7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide
SMILESCc1ccsc1C(=O)N1CCc2nnc(CNC(=O)C3CC3)n2CC1
InChIInChI=1S/C17H21N5O2S/c1-11-5-9-25-15(11)17(24)21-6-4-13-19-20-14(22(13)8-7-21)10-18-16(23)12-2-3-12/h5,9,12H,2-4,6-8,10H2,1H3,(H,18,23)
InChIKeyFJKXUVBDZYJOPG-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.37
Rot. Bonds4

About 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

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 (PubChem CID 42248539) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide
PubChem CID42248539
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN-[[7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide
SMILESCc1ccsc1C(=O)N1CCc2nnc(CNC(=O)C3CC3)n2CC1
InChIInChI=1S/C17H21N5O2S/c1-11-5-9-25-15(11)17(24)21-6-4-13-19-20-14(22(13)8-7-21)10-18-16(23)12-2-3-12/h5,9,12H,2-4,6-8,10H2,1H3,(H,18,23)
InChIKeyFJKXUVBDZYJOPG-UHFFFAOYSA-N
XLogP1.37
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccsc1C(=O)N1CCc2nnc(CNC(=O)C3CC3)n2CC1.
What is the InChIKey of 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?
The InChIKey is FJKXUVBDZYJOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-11-5-9-25-15(11)17(24)21-6-4-13-19-20-14(22(13)8-7-21)10-18-16(23)12-2-3-12/h5,9,12H,2-4,6-8,10H2,1H3,(H,18,23).
What are the key properties of 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?
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 has a molecular weight of 359.46 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42248539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).