2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C23H23N3O3S — CID 16945336

IUPAC2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCCc3sc(NC(=O)c4ccccc4)nc32)c1
InChIInChI=1S/C23H23N3O3S/c1-29-17-10-5-7-15(13-17)14-24-22(28)18-11-6-12-19-20(18)25-23(30-19)26-21(27)16-8-3-2-4-9-16/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyUBFZPBJYTMKADI-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.14
Rot. Bonds6

About 2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945336) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945336
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCCc3sc(NC(=O)c4ccccc4)nc32)c1
InChIInChI=1S/C23H23N3O3S/c1-29-17-10-5-7-15(13-17)14-24-22(28)18-11-6-12-19-20(18)25-23(30-19)26-21(27)16-8-3-2-4-9-16/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyUBFZPBJYTMKADI-UHFFFAOYSA-N
XLogP4.14
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of 2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945336) is 2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for 2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for 2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is COc1cccc(CNC(=O)C2CCCc3sc(NC(=O)c4ccccc4)nc32)c1.
What is the InChIKey of 2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is UBFZPBJYTMKADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-29-17-10-5-7-15(13-17)14-24-22(28)18-11-6-12-19-20(18)25-23(30-19)26-21(27)16-8-3-2-4-9-16/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).