(3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide

C16H22N6O3 — CID 100648871

IUPAC(3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide
SMILESCCCCOc1ccc(NC(=O)N2CCOC[C@H]2c2ncn[nH]2)cn1
InChIInChI=1S/C16H22N6O3/c1-2-3-7-25-14-5-4-12(9-17-14)20-16(23)22-6-8-24-10-13(22)15-18-11-19-21-15/h4-5,9,11,13H,2-3,6-8,10H2,1H3,(H,20,23)(H,18,19,21)/t13-/m0/s1
InChIKeyXTXGEJZQZHLSEX-ZDUSSCGKSA-N
MW346.39 g/mol
LogP1.98
Rot. Bonds6

About (3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide

(3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide (PubChem CID 100648871) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide.

Molecular Properties

Compound Name(3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide
PubChem CID100648871
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name(3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide
SMILESCCCCOc1ccc(NC(=O)N2CCOC[C@H]2c2ncn[nH]2)cn1
InChIInChI=1S/C16H22N6O3/c1-2-3-7-25-14-5-4-12(9-17-14)20-16(23)22-6-8-24-10-13(22)15-18-11-19-21-15/h4-5,9,11,13H,2-3,6-8,10H2,1H3,(H,20,23)(H,18,19,21)/t13-/m0/s1
InChIKeyXTXGEJZQZHLSEX-ZDUSSCGKSA-N
XLogP1.98
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide?
The IUPAC name of (3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide (CID 100648871) is (3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide.
What is the SMILES notation for (3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide?
The canonical SMILES for (3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide is CCCCOc1ccc(NC(=O)N2CCOC[C@H]2c2ncn[nH]2)cn1.
What is the InChIKey of (3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide?
The InChIKey is XTXGEJZQZHLSEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-2-3-7-25-14-5-4-12(9-17-14)20-16(23)22-6-8-24-10-13(22)15-18-11-19-21-15/h4-5,9,11,13H,2-3,6-8,10H2,1H3,(H,20,23)(H,18,19,21)/t13-/m0/s1.
What are the key properties of (3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide?
(3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(6-butoxy-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide is sourced from PubChem (CID 100648871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).