(7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide

C13H18N6O2 — CID 164640207

IUPAC(7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide
SMILESCCc1cc(CNC(=O)[C@H]2CCc3nnnn3CC2)on1
InChIInChI=1S/C13H18N6O2/c1-2-10-7-11(21-16-10)8-14-13(20)9-3-4-12-15-17-18-19(12)6-5-9/h7,9H,2-6,8H2,1H3,(H,14,20)/t9-/m0/s1
InChIKeyZPVIJMPSXJTUSR-VIFPVBQESA-N
MW290.33 g/mol
LogP0.49
Rot. Bonds4

About (7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide

(7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide (PubChem CID 164640207) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is (7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide
PubChem CID164640207
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name(7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide
SMILESCCc1cc(CNC(=O)[C@H]2CCc3nnnn3CC2)on1
InChIInChI=1S/C13H18N6O2/c1-2-10-7-11(21-16-10)8-14-13(20)9-3-4-12-15-17-18-19(12)6-5-9/h7,9H,2-6,8H2,1H3,(H,14,20)/t9-/m0/s1
InChIKeyZPVIJMPSXJTUSR-VIFPVBQESA-N
XLogP0.49
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide?
The IUPAC name of (7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide (CID 164640207) is (7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide.
What is the SMILES notation for (7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide?
The canonical SMILES for (7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide is CCc1cc(CNC(=O)[C@H]2CCc3nnnn3CC2)on1.
What is the InChIKey of (7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide?
The InChIKey is ZPVIJMPSXJTUSR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N6O2/c1-2-10-7-11(21-16-10)8-14-13(20)9-3-4-12-15-17-18-19(12)6-5-9/h7,9H,2-6,8H2,1H3,(H,14,20)/t9-/m0/s1.
What are the key properties of (7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide?
(7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide has a molecular weight of 290.33 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-7-carboxamide is sourced from PubChem (CID 164640207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).