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

C22H16N4O3S — CID 97361870

IUPACN-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3onc(-c4csc(-c5cccnc5)n4)c3c2)o1
InChIInChI=1S/C22H16N4O3S/c1-13-4-6-16(28-13)11-24-21(27)14-5-7-19-17(9-14)20(26-29-19)18-12-30-22(25-18)15-3-2-8-23-10-15/h2-10,12H,11H2,1H3,(H,24,27)
InChIKeyDPNMTTVSZNVRDR-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.84
Rot. Bonds5

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

N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97361870) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
PubChem CID97361870
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3onc(-c4csc(-c5cccnc5)n4)c3c2)o1
InChIInChI=1S/C22H16N4O3S/c1-13-4-6-16(28-13)11-24-21(27)14-5-7-19-17(9-14)20(26-29-19)18-12-30-22(25-18)15-3-2-8-23-10-15/h2-10,12H,11H2,1H3,(H,24,27)
InChIKeyDPNMTTVSZNVRDR-UHFFFAOYSA-N
XLogP4.84
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-Cyano-thiazol-2-ylmethyl)-6-(5-methyl-3-phenyl-isoxazol-4-ylmethoxy)-nicotinamide
CID 57519832
3-(2-methyl-1,3-thiazol-4-yl)-N-(2-morpholin-4-ylethyl)-1,2-benzoxazole-5-carboxamide
CID 97446424
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-thiazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507815
2-[2-[[4-Pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]furo[3,2-c]pyridine
CID 157594504
1-[3-Fluoro-4-[2-[5-(propylaminomethyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
CID 157872971
3-(2-methyl-1,3-thiazol-4-yl)-N-pyridin-3-yl-1,2-benzoxazole-5-carboxamide
CID 97446429
2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 3356982
N-(4-fluorophenyl)-6-(furan-2-yl)-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55732879
N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide
CID 97361897
N-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide
CID 97361899
[3-(2-Fluoro-4-methylanilino)furo[3,2-c]pyridin-2-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 143636051
N-(6-methyl-3-pyridinyl)-3-(2-phenyl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155832694

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide (CID 97361870) is N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide is Cc1ccc(CNC(=O)c2ccc3onc(-c4csc(-c5cccnc5)n4)c3c2)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is DPNMTTVSZNVRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c1-13-4-6-16(28-13)11-24-21(27)14-5-7-19-17(9-14)20(26-29-19)18-12-30-22(25-18)15-3-2-8-23-10-15/h2-10,12H,11H2,1H3,(H,24,27).
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide?
N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97361870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).