(4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one

C17H25N5O3 — CID 125160296

IUPAC(4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
SMILESNc1n[nH]c(C2CCN(C(=O)[C@H]3CC(=O)OC34CCCCC4)CC2)n1
InChIInChI=1S/C17H25N5O3/c18-16-19-14(20-21-16)11-4-8-22(9-5-11)15(24)12-10-13(23)25-17(12)6-2-1-3-7-17/h11-12H,1-10H2,(H3,18,19,20,21)/t12-/m1/s1
InChIKeyDPJABZOSIFENFG-GFCCVEGCSA-N
MW347.42 g/mol
LogP1.36
Rot. Bonds2

About (4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one

(4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one (PubChem CID 125160296) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
PubChem CID125160296
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name(4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
SMILESNc1n[nH]c(C2CCN(C(=O)[C@H]3CC(=O)OC34CCCCC4)CC2)n1
InChIInChI=1S/C17H25N5O3/c18-16-19-14(20-21-16)11-4-8-22(9-5-11)15(24)12-10-13(23)25-17(12)6-2-1-3-7-17/h11-12H,1-10H2,(H3,18,19,20,21)/t12-/m1/s1
InChIKeyDPJABZOSIFENFG-GFCCVEGCSA-N
XLogP1.36
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
CID 74249533
4-[4-(1-hydroxycyclopropyl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 138380754
4-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 131941434
4-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
CID 118784215
(4R)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 7367649
4-(4-pyridin-4-yloxypiperidine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one
CID 118788436
4-(4-ethylsulfonylpiperazine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one
CID 131933192
(4R)-4-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 97116586
4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-1-oxaspiro[4.4]nonan-2-one
CID 131941781
4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one
CID 131892835
4-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 70732695
4-(2-piperidin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.5]decan-2-one
CID 110241772

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of (4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one (CID 125160296) is (4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for (4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one is Nc1n[nH]c(C2CCN(C(=O)[C@H]3CC(=O)OC34CCCCC4)CC2)n1.
What is the InChIKey of (4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one?
The InChIKey is DPJABZOSIFENFG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25N5O3/c18-16-19-14(20-21-16)11-4-8-22(9-5-11)15(24)12-10-13(23)25-17(12)6-2-1-3-7-17/h11-12H,1-10H2,(H3,18,19,20,21)/t12-/m1/s1.
What are the key properties of (4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one?
(4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one has a molecular weight of 347.42 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 125160296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).