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

C19H13F2N3O2S — CID 97361880

IUPACN-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESCc1nc(-c2noc3ccc(C(=O)NCc4ccc(F)cc4F)cc23)cs1
InChIInChI=1S/C19H13F2N3O2S/c1-10-23-16(9-27-10)18-14-6-11(3-5-17(14)26-24-18)19(25)22-8-12-2-4-13(20)7-15(12)21/h2-7,9H,8H2,1H3,(H,22,25)
InChIKeyPASIGMLAKZFEOC-UHFFFAOYSA-N
MW385.40 g/mol
LogP4.47
Rot. Bonds4

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

N-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97361880) has the molecular formula C19H13F2N3O2S and a molecular weight of 385.40 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
PubChem CID97361880
Molecular FormulaC19H13F2N3O2S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC NameN-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESCc1nc(-c2noc3ccc(C(=O)NCc4ccc(F)cc4F)cc23)cs1
InChIInChI=1S/C19H13F2N3O2S/c1-10-23-16(9-27-10)18-14-6-11(3-5-17(14)26-24-18)19(25)22-8-12-2-4-13(20)7-15(12)21/h2-7,9H,8H2,1H3,(H,22,25)
InChIKeyPASIGMLAKZFEOC-UHFFFAOYSA-N
XLogP4.47
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide (CID 97361880) is N-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide is Cc1nc(-c2noc3ccc(C(=O)NCc4ccc(F)cc4F)cc23)cs1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is PASIGMLAKZFEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O2S/c1-10-23-16(9-27-10)18-14-6-11(3-5-17(14)26-24-18)19(25)22-8-12-2-4-13(20)7-15(12)21/h2-7,9H,8H2,1H3,(H,22,25).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
N-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 385.40 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97361880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).