3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide

C16H26N4O2 — CID 94097736

IUPAC3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESO=C(CC[C@H]1CCCO1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C16H26N4O2/c21-16(8-7-13-5-4-12-22-13)17-10-9-15-19-18-14-6-2-1-3-11-20(14)15/h13H,1-12H2,(H,17,21)/t13-/m1/s1
InChIKeyHAIKZXAWQOABSZ-CYBMUJFWSA-N
MW306.41 g/mol
LogP1.62
Rot. Bonds6

About 3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide

3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (PubChem CID 94097736) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
PubChem CID94097736
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESO=C(CC[C@H]1CCCO1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C16H26N4O2/c21-16(8-7-13-5-4-12-22-13)17-10-9-15-19-18-14-6-2-1-3-11-20(14)15/h13H,1-12H2,(H,17,21)/t13-/m1/s1
InChIKeyHAIKZXAWQOABSZ-CYBMUJFWSA-N
XLogP1.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide with MolForge

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Related Compounds

3-[(2S)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 94097735
1-cyclopentyl-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97048924
4-(4-chlorophenyl)-4-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 55536096
2-pyrrolidin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 119839638
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3-[(2S)-oxolan-2-yl]propanamide
CID 95125519
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500
N-[3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 134002018
2-[(2-methylpropan-2-yl)oxy]-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 86800569
3-(4-piperidin-1-ylsulfonylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 55484079
(4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide
CID 97080639
N-[[(2S)-oxolan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877477

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The IUPAC name of 3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (CID 94097736) is 3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The canonical SMILES for 3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is O=C(CC[C@H]1CCCO1)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The InChIKey is HAIKZXAWQOABSZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N4O2/c21-16(8-7-13-5-4-12-22-13)17-10-9-15-19-18-14-6-2-1-3-11-20(14)15/h13H,1-12H2,(H,17,21)/t13-/m1/s1.
What are the key properties of 3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide has a molecular weight of 306.41 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is sourced from PubChem (CID 94097736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).