2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C27H31N3O3S — CID 11294521

IUPAC2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCCOc1ccccc1C(=O)Nc1nc2c(s1)CCCC2C(=O)NCCCc1cccc(C)c1
InChIInChI=1S/C27H31N3O3S/c1-3-33-22-14-5-4-12-20(22)26(32)30-27-29-24-21(13-7-15-23(24)34-27)25(31)28-16-8-11-19-10-6-9-18(2)17-19/h4-6,9-10,12,14,17,21H,3,7-8,11,13,15-16H2,1-2H3,(H,28,31)(H,29,30,32)
InChIKeyFEMWWKACYFJZOX-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.27
Rot. Bonds9

About 2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 11294521) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID11294521
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCCOc1ccccc1C(=O)Nc1nc2c(s1)CCCC2C(=O)NCCCc1cccc(C)c1
InChIInChI=1S/C27H31N3O3S/c1-3-33-22-14-5-4-12-20(22)26(32)30-27-29-24-21(13-7-15-23(24)34-27)25(31)28-16-8-11-19-10-6-9-18(2)17-19/h4-6,9-10,12,14,17,21H,3,7-8,11,13,15-16H2,1-2H3,(H,28,31)(H,29,30,32)
InChIKeyFEMWWKACYFJZOX-UHFFFAOYSA-N
XLogP5.27
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of 2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 11294521) is 2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for 2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for 2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is CCOc1ccccc1C(=O)Nc1nc2c(s1)CCCC2C(=O)NCCCc1cccc(C)c1.
What is the InChIKey of 2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is FEMWWKACYFJZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-3-33-22-14-5-4-12-20(22)26(32)30-27-29-24-21(13-7-15-23(24)34-27)25(31)28-16-8-11-19-10-6-9-18(2)17-19/h4-6,9-10,12,14,17,21H,3,7-8,11,13,15-16H2,1-2H3,(H,28,31)(H,29,30,32).
What are the key properties of 2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 11294521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).