2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide

C30H28N4O4S — CID 5274807

IUPAC2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(OC)c(C(=O)Nc2nc3ccc(C(=O)NCCNCc4ccc5ccccc5c4)cc3s2)c1
InChIInChI=1S/C30H28N4O4S/c1-37-23-10-12-26(38-2)24(17-23)29(36)34-30-33-25-11-9-22(16-27(25)39-30)28(35)32-14-13-31-18-19-7-8-20-5-3-4-6-21(20)15-19/h3-12,15-17,31H,13-14,18H2,1-2H3,(H,32,35)(H,33,34,36)
InChIKeyZDQDVTJDANMHRR-UHFFFAOYSA-N
MW540.65 g/mol
LogP5.24
Rot. Bonds10

About 2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide

2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 5274807) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID5274807
Molecular FormulaC30H28N4O4S
Molecular Weight540.65 g/mol
Exact Mass540.18
IUPAC Name2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(OC)c(C(=O)Nc2nc3ccc(C(=O)NCCNCc4ccc5ccccc5c4)cc3s2)c1
InChIInChI=1S/C30H28N4O4S/c1-37-23-10-12-26(38-2)24(17-23)29(36)34-30-33-25-11-9-22(16-27(25)39-30)28(35)32-14-13-31-18-19-7-8-20-5-3-4-6-21(20)15-19/h3-12,15-17,31H,13-14,18H2,1-2H3,(H,32,35)(H,33,34,36)
InChIKeyZDQDVTJDANMHRR-UHFFFAOYSA-N
XLogP5.24
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (CID 5274807) is 2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is COc1ccc(OC)c(C(=O)Nc2nc3ccc(C(=O)NCCNCc4ccc5ccccc5c4)cc3s2)c1.
What is the InChIKey of 2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ZDQDVTJDANMHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-37-23-10-12-26(38-2)24(17-23)29(36)34-30-33-25-11-9-22(16-27(25)39-30)28(35)32-14-13-31-18-19-7-8-20-5-3-4-6-21(20)15-19/h3-12,15-17,31H,13-14,18H2,1-2H3,(H,32,35)(H,33,34,36).
What are the key properties of 2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 540.65 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).