N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide

C23H16N4O2S — CID 97361918

IUPACN-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3onc(-c4csc(-c5ccccc5)n4)c3c2)cn1
InChIInChI=1S/C23H16N4O2S/c1-14-7-9-17(12-24-14)25-22(28)16-8-10-20-18(11-16)21(27-29-20)19-13-30-23(26-19)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,28)
InChIKeyPVKDQHSISSOOLC-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.57
Rot. Bonds4

About N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide

N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97361918) has the molecular formula C23H16N4O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
PubChem CID97361918
Molecular FormulaC23H16N4O2S
Molecular Weight412.47 g/mol
Exact Mass412.10
IUPAC NameN-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3onc(-c4csc(-c5ccccc5)n4)c3c2)cn1
InChIInChI=1S/C23H16N4O2S/c1-14-7-9-17(12-24-14)25-22(28)16-8-10-20-18(11-16)21(27-29-20)19-13-30-23(26-19)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,28)
InChIKeyPVKDQHSISSOOLC-UHFFFAOYSA-N
XLogP5.57
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide (CID 97361918) is N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide is Cc1ccc(NC(=O)c2ccc3onc(-c4csc(-c5ccccc5)n4)c3c2)cn1.
What is the InChIKey of N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is PVKDQHSISSOOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2S/c1-14-7-9-17(12-24-14)25-22(28)16-8-10-20-18(11-16)21(27-29-20)19-13-30-23(26-19)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,28).
What are the key properties of N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97361918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).