2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide

C20H36N6O2 — CID 26279229

IUPAC2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
SMILESCC(C)CC(=O)N1CCc2nnc([C@H](CC(C)C)NC(=O)CN(C)C)n2CC1
InChIInChI=1S/C20H36N6O2/c1-14(2)11-16(21-18(27)13-24(5)6)20-23-22-17-7-8-25(9-10-26(17)20)19(28)12-15(3)4/h14-16H,7-13H2,1-6H3,(H,21,27)/t16-/m0/s1
InChIKeyKUCQMIRLGKHPKJ-INIZCTEOSA-N
MW392.55 g/mol
LogP1.47
Rot. Bonds8

About 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide

2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (PubChem CID 26279229) has the molecular formula C20H36N6O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
PubChem CID26279229
Molecular FormulaC20H36N6O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Name2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
SMILESCC(C)CC(=O)N1CCc2nnc([C@H](CC(C)C)NC(=O)CN(C)C)n2CC1
InChIInChI=1S/C20H36N6O2/c1-14(2)11-16(21-18(27)13-24(5)6)20-23-22-17-7-8-25(9-10-26(17)20)19(28)12-15(3)4/h14-16H,7-13H2,1-6H3,(H,21,27)/t16-/m0/s1
InChIKeyKUCQMIRLGKHPKJ-INIZCTEOSA-N
XLogP1.47
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide with MolForge

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Related Compounds

2-(dimethylamino)-N-[(1R)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 26279227
2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 42405582
N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
CID 26354738
N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45222291
N-[3-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 45191793
N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 56704503
1-amino-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclopropane-1-carboxamide
CID 95215321
2-methoxy-N-[(1S)-3-methyl-1-[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 42167321
N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
CID 45178975
N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
CID 42190045
2-(3-methyl-1,2-oxazol-5-yl)-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
CID 95219532
2-(3-methyl-1,2-oxazol-5-yl)-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
CID 56718040

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (CID 26279229) is 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is CC(C)CC(=O)N1CCc2nnc([C@H](CC(C)C)NC(=O)CN(C)C)n2CC1.
What is the InChIKey of 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The InChIKey is KUCQMIRLGKHPKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H36N6O2/c1-14(2)11-16(21-18(27)13-24(5)6)20-23-22-17-7-8-25(9-10-26(17)20)19(28)12-15(3)4/h14-16H,7-13H2,1-6H3,(H,21,27)/t16-/m0/s1.
What are the key properties of 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide has a molecular weight of 392.55 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is sourced from PubChem (CID 26279229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).