N-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide

C21H31N5O2 — CID 142542734

IUPACN-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cccc(-c2nncn2CCCCCCOC2CC[C@@H]2C)n1
InChIInChI=1S/C21H31N5O2/c1-3-20(27)24-19-10-8-9-17(23-19)21-25-22-15-26(21)13-6-4-5-7-14-28-18-12-11-16(18)2/h8-10,15-16,18H,3-7,11-14H2,1-2H3,(H,23,24,27)/t16-,18?/m0/s1
InChIKeyGOYOMWSOPZIHKO-ATNAJCNCSA-N
MW385.51 g/mol
LogP4.06
Rot. Bonds11

About N-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide

N-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide (PubChem CID 142542734) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide
PubChem CID142542734
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC NameN-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cccc(-c2nncn2CCCCCCOC2CC[C@@H]2C)n1
InChIInChI=1S/C21H31N5O2/c1-3-20(27)24-19-10-8-9-17(23-19)21-25-22-15-26(21)13-6-4-5-7-14-28-18-12-11-16(18)2/h8-10,15-16,18H,3-7,11-14H2,1-2H3,(H,23,24,27)/t16-,18?/m0/s1
InChIKeyGOYOMWSOPZIHKO-ATNAJCNCSA-N
XLogP4.06
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
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 N-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide?
The IUPAC name of N-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide (CID 142542734) is N-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for N-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide?
The canonical SMILES for N-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide is CCC(=O)Nc1cccc(-c2nncn2CCCCCCOC2CC[C@@H]2C)n1.
What is the InChIKey of N-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide?
The InChIKey is GOYOMWSOPZIHKO-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-3-20(27)24-19-10-8-9-17(23-19)21-25-22-15-26(21)13-6-4-5-7-14-28-18-12-11-16(18)2/h8-10,15-16,18H,3-7,11-14H2,1-2H3,(H,23,24,27)/t16-,18?/m0/s1.
What are the key properties of N-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide?
N-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide has a molecular weight of 385.51 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[6-[(2S)-2-methylcyclobutyl]oxyhexyl]-1,2,4-triazol-3-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 142542734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).