2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

C21H23N3O3S — CID 138381509

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCc1noc(C)c1-c1nc2c(s1)CCC(C(=O)NCc1cccc(CO)c1)C2
InChIInChI=1S/C21H23N3O3S/c1-12-19(13(2)27-24-12)21-23-17-9-16(6-7-18(17)28-21)20(26)22-10-14-4-3-5-15(8-14)11-25/h3-5,8,16,25H,6-7,9-11H2,1-2H3,(H,22,26)
InChIKeyWEKQYDDFAVQPJD-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.33
Rot. Bonds5

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide (PubChem CID 138381509) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
PubChem CID138381509
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCc1noc(C)c1-c1nc2c(s1)CCC(C(=O)NCc1cccc(CO)c1)C2
InChIInChI=1S/C21H23N3O3S/c1-12-19(13(2)27-24-12)21-23-17-9-16(6-7-18(17)28-21)20(26)22-10-14-4-3-5-15(8-14)11-25/h3-5,8,16,25H,6-7,9-11H2,1-2H3,(H,22,26)
InChIKeyWEKQYDDFAVQPJD-UHFFFAOYSA-N
XLogP3.33
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide (CID 138381509) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide is Cc1noc(C)c1-c1nc2c(s1)CCC(C(=O)NCc1cccc(CO)c1)C2.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The InChIKey is WEKQYDDFAVQPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-12-19(13(2)27-24-12)21-23-17-9-16(6-7-18(17)28-21)20(26)22-10-14-4-3-5-15(8-14)11-25/h3-5,8,16,25H,6-7,9-11H2,1-2H3,(H,22,26).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(hydroxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 138381509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).