[(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone

C17H27N5O2 — CID 95587846

IUPAC[(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCOC1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C17H27N5O2/c23-17(14-5-11-24-13-14)21-9-7-20(8-10-21)12-16-19-18-15-4-2-1-3-6-22(15)16/h14H,1-13H2/t14-/m0/s1
InChIKeyHZPVSLZGORQPDS-AWEZNQCLSA-N
MW333.44 g/mol
LogP0.69
Rot. Bonds3

About [(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone

[(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 95587846) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID95587846
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name[(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCOC1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C17H27N5O2/c23-17(14-5-11-24-13-14)21-9-7-20(8-10-21)12-16-19-18-15-4-2-1-3-6-22(15)16/h14H,1-13H2/t14-/m0/s1
InChIKeyHZPVSLZGORQPDS-AWEZNQCLSA-N
XLogP0.69
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 51083695
1-(3-ethoxypropanoyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70704939
1-Isobutyryl-3'-(2-methoxyethyl)-5',6',8',9'-tetrahydrospiro[piperidine-4,7'-[1,2,4]triazolo[4,3-{A}]azepine]
CID 132336105
N-{[7-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}tetrahydro-3-furancarboxamide
CID 45165692
N-{[7-(2-cyclohexylacetyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}tetrahydro-3-furancarboxamide
CID 45170228
N-{1-[7-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}tetrahydro-3-furancarboxamide
CID 45174828
(3R)-N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 42318312
(3S)-N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 42318316
(3R)-N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 42323516
(3S)-N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 42323525
(3R)-N-[(1R)-1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 42437845
(3R)-N-[(1S)-1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 42437850

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone (CID 95587846) is [(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone is O=C([C@H]1CCOC1)N1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of [(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is HZPVSLZGORQPDS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N5O2/c23-17(14-5-11-24-13-14)21-9-7-20(8-10-21)12-16-19-18-15-4-2-1-3-6-22(15)16/h14H,1-13H2/t14-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
[(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 333.44 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 95587846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).