1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide

C27H35N5O3 — CID 90071003

IUPAC1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2ccc(-c3ccnn3C)cc2)o1
InChIInChI=1S/C27H35N5O3/c1-4-22(33)8-6-5-7-9-23(30-26(34)21-17-31(2)18-21)27-28-16-25(35-27)20-12-10-19(11-13-20)24-14-15-29-32(24)3/h10-16,21,23H,4-9,17-18H2,1-3H3,(H,30,34)/t23-/m0/s1
InChIKeyIEIUVZVUKXJIFD-QHCPKHFHSA-N
MW477.61 g/mol
LogP4.39
Rot. Bonds12

About 1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide

1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide (PubChem CID 90071003) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide
PubChem CID90071003
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2ccc(-c3ccnn3C)cc2)o1
InChIInChI=1S/C27H35N5O3/c1-4-22(33)8-6-5-7-9-23(30-26(34)21-17-31(2)18-21)27-28-16-25(35-27)20-12-10-19(11-13-20)24-14-15-29-32(24)3/h10-16,21,23H,4-9,17-18H2,1-3H3,(H,30,34)/t23-/m0/s1
InChIKeyIEIUVZVUKXJIFD-QHCPKHFHSA-N
XLogP4.39
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide?
The IUPAC name of 1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide (CID 90071003) is 1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2ccc(-c3ccnn3C)cc2)o1.
What is the InChIKey of 1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide?
The InChIKey is IEIUVZVUKXJIFD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-4-22(33)8-6-5-7-9-23(30-26(34)21-17-31(2)18-21)27-28-16-25(35-27)20-12-10-19(11-13-20)24-14-15-29-32(24)3/h10-16,21,23H,4-9,17-18H2,1-3H3,(H,30,34)/t23-/m0/s1.
What are the key properties of 1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide?
1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-1-[5-[4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxononyl]azetidine-3-carboxamide is sourced from PubChem (CID 90071003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).