N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide

C21H18N2O2S — CID 1363952

IUPACN-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide
SMILESCc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4cccs4)c3)nc2c1
InChIInChI=1S/C21H18N2O2S/c1-12-9-14(3)19-17(10-12)23-21(25-19)15-7-6-13(2)16(11-15)22-20(24)18-5-4-8-26-18/h4-11H,1-3H3,(H,22,24)
InChIKeyYIXVCWAZSMCTCD-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.73
Rot. Bonds3

About N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide

N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide (PubChem CID 1363952) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide
PubChem CID1363952
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC NameN-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide
SMILESCc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4cccs4)c3)nc2c1
InChIInChI=1S/C21H18N2O2S/c1-12-9-14(3)19-17(10-12)23-21(25-19)15-7-6-13(2)16(11-15)22-20(24)18-5-4-8-26-18/h4-11H,1-3H3,(H,22,24)
InChIKeyYIXVCWAZSMCTCD-UHFFFAOYSA-N
XLogP5.73
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide (CID 1363952) is N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide is Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4cccs4)c3)nc2c1.
What is the InChIKey of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide?
The InChIKey is YIXVCWAZSMCTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-12-9-14(3)19-17(10-12)23-21(25-19)15-7-6-13(2)16(11-15)22-20(24)18-5-4-8-26-18/h4-11H,1-3H3,(H,22,24).
What are the key properties of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide?
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1363952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).