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

C24H17N3O2S — CID 73168682

IUPACN-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESCc1nc(-c2ccccc2NC(=O)c2ccc3noc(-c4ccccc4)c3c2)cs1
InChIInChI=1S/C24H17N3O2S/c1-15-25-22(14-30-15)18-9-5-6-10-20(18)26-24(28)17-11-12-21-19(13-17)23(29-27-21)16-7-3-2-4-8-16/h2-14H,1H3,(H,26,28)
InChIKeyPNXMTVCDWIQKOW-UHFFFAOYSA-N
MW411.49 g/mol
LogP6.18
Rot. Bonds4

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

N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide (PubChem CID 73168682) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
PubChem CID73168682
Molecular FormulaC24H17N3O2S
Molecular Weight411.49 g/mol
Exact Mass411.10
IUPAC NameN-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESCc1nc(-c2ccccc2NC(=O)c2ccc3noc(-c4ccccc4)c3c2)cs1
InChIInChI=1S/C24H17N3O2S/c1-15-25-22(14-30-15)18-9-5-6-10-20(18)26-24(28)17-11-12-21-19(13-17)23(29-27-21)16-7-3-2-4-8-16/h2-14H,1H3,(H,26,28)
InChIKeyPNXMTVCDWIQKOW-UHFFFAOYSA-N
XLogP6.18
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide (CID 73168682) is N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide is Cc1nc(-c2ccccc2NC(=O)c2ccc3noc(-c4ccccc4)c3c2)cs1.
What is the InChIKey of N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
The InChIKey is PNXMTVCDWIQKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2S/c1-15-25-22(14-30-15)18-9-5-6-10-20(18)26-24(28)17-11-12-21-19(13-17)23(29-27-21)16-7-3-2-4-8-16/h2-14H,1H3,(H,26,28).
What are the key properties of N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide?
N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 73168682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).