4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide

C21H24N4O2S — CID 99812567

IUPAC4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(N2CCCN(C(=O)NCc3coc(-c4cccs4)n3)CC2)cc1
InChIInChI=1S/C21H24N4O2S/c1-16-5-7-18(8-6-16)24-9-3-10-25(12-11-24)21(26)22-14-17-15-27-20(23-17)19-4-2-13-28-19/h2,4-8,13,15H,3,9-12,14H2,1H3,(H,22,26)
InChIKeyLPMYBWGCQKAZKN-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.13
Rot. Bonds4

About 4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide

4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 99812567) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID99812567
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(N2CCCN(C(=O)NCc3coc(-c4cccs4)n3)CC2)cc1
InChIInChI=1S/C21H24N4O2S/c1-16-5-7-18(8-6-16)24-9-3-10-25(12-11-24)21(26)22-14-17-15-27-20(23-17)19-4-2-13-28-19/h2,4-8,13,15H,3,9-12,14H2,1H3,(H,22,26)
InChIKeyLPMYBWGCQKAZKN-UHFFFAOYSA-N
XLogP4.13
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide (CID 99812567) is 4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide is Cc1ccc(N2CCCN(C(=O)NCc3coc(-c4cccs4)n3)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is LPMYBWGCQKAZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-16-5-7-18(8-6-16)24-9-3-10-25(12-11-24)21(26)22-14-17-15-27-20(23-17)19-4-2-13-28-19/h2,4-8,13,15H,3,9-12,14H2,1H3,(H,22,26).
What are the key properties of 4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide?
4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 99812567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).