2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C24H25N3O3S — CID 16945572

IUPAC2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C24H25N3O3S/c1-15(16-7-4-3-5-8-16)25-23(29)19-9-6-10-20-21(19)26-24(31-20)27-22(28)17-11-13-18(30-2)14-12-17/h3-5,7-8,11-15,19H,6,9-10H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyBVPSWMWMQBAEHD-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.70
Rot. Bonds6

About 2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945572) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945572
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C24H25N3O3S/c1-15(16-7-4-3-5-8-16)25-23(29)19-9-6-10-20-21(19)26-24(31-20)27-22(28)17-11-13-18(30-2)14-12-17/h3-5,7-8,11-15,19H,6,9-10H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyBVPSWMWMQBAEHD-UHFFFAOYSA-N
XLogP4.70
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of 2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945572) is 2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for 2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is COc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)NC(C)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is BVPSWMWMQBAEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-15(16-7-4-3-5-8-16)25-23(29)19-9-6-10-20-21(19)26-24(31-20)27-22(28)17-11-13-18(30-2)14-12-17/h3-5,7-8,11-15,19H,6,9-10H2,1-2H3,(H,25,29)(H,26,27,28).
What are the key properties of 2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).