4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide

C17H25N5O3 — CID 154848188

IUPAC4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide
SMILESO=C(NC[C@@]12COC[C@@H]1C2)N1CCC(n2nc(C3CC3)[nH]c2=O)CC1
InChIInChI=1S/C17H25N5O3/c23-15(18-9-17-7-12(17)8-25-10-17)21-5-3-13(4-6-21)22-16(24)19-14(20-22)11-1-2-11/h11-13H,1-10H2,(H,18,23)(H,19,20,24)/t12-,17-/m0/s1
InChIKeyCNAGAUUHQNXNHI-SJCJKPOMSA-N
MW347.42 g/mol
LogP0.83
Rot. Bonds4

About 4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide

4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide (PubChem CID 154848188) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide
PubChem CID154848188
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide
SMILESO=C(NC[C@@]12COC[C@@H]1C2)N1CCC(n2nc(C3CC3)[nH]c2=O)CC1
InChIInChI=1S/C17H25N5O3/c23-15(18-9-17-7-12(17)8-25-10-17)21-5-3-13(4-6-21)22-16(24)19-14(20-22)11-1-2-11/h11-13H,1-10H2,(H,18,23)(H,19,20,24)/t12-,17-/m0/s1
InChIKeyCNAGAUUHQNXNHI-SJCJKPOMSA-N
XLogP0.83
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of 4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide (CID 154848188) is 4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide is O=C(NC[C@@]12COC[C@@H]1C2)N1CCC(n2nc(C3CC3)[nH]c2=O)CC1.
What is the InChIKey of 4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide?
The InChIKey is CNAGAUUHQNXNHI-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H25N5O3/c23-15(18-9-17-7-12(17)8-25-10-17)21-5-3-13(4-6-21)22-16(24)19-14(20-22)11-1-2-11/h11-13H,1-10H2,(H,18,23)(H,19,20,24)/t12-,17-/m0/s1.
What are the key properties of 4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide?
4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)-N-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-1-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 154848188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).