N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide

C20H18N4O2S — CID 24647690

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)s1
InChIInChI=1S/C20H18N4O2S/c1-12(2)10-17-22-23-20(27-17)21-19(25)14-8-9-16-15(11-14)18(26-24-16)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,21,23,25)
InChIKeyZBXKOCAUFXDIIF-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.80
Rot. Bonds5

About N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide (PubChem CID 24647690) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
PubChem CID24647690
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)s1
InChIInChI=1S/C20H18N4O2S/c1-12(2)10-17-22-23-20(27-17)21-19(25)14-8-9-16-15(11-14)18(26-24-16)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,21,23,25)
InChIKeyZBXKOCAUFXDIIF-UHFFFAOYSA-N
XLogP4.80
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide (CID 24647690) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide is CC(C)Cc1nnc(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The InChIKey is ZBXKOCAUFXDIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12(2)10-17-22-23-20(27-17)21-19(25)14-8-9-16-15(11-14)18(26-24-16)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,21,23,25).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 24647690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).