N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide

C29H23F3N4O2S — CID 5274806

IUPACN-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccc(C(F)(F)F)cc3)sc2c1
InChIInChI=1S/C29H23F3N4O2S/c30-29(31,32)23-10-7-20(8-11-23)27(38)36-28-35-24-12-9-22(16-25(24)39-28)26(37)34-14-13-33-17-18-5-6-19-3-1-2-4-21(19)15-18/h1-12,15-16,33H,13-14,17H2,(H,34,37)(H,35,36,38)
InChIKeyHMLAFIOESYVCJA-UHFFFAOYSA-N
MW548.59 g/mol
LogP6.24
Rot. Bonds8

About N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide

N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 5274806) has the molecular formula C29H23F3N4O2S and a molecular weight of 548.59 g/mol. Its IUPAC name is N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID5274806
Molecular FormulaC29H23F3N4O2S
Molecular Weight548.59 g/mol
Exact Mass548.15
IUPAC NameN-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccc(C(F)(F)F)cc3)sc2c1
InChIInChI=1S/C29H23F3N4O2S/c30-29(31,32)23-10-7-20(8-11-23)27(38)36-28-35-24-12-9-22(16-25(24)39-28)26(37)34-14-13-33-17-18-5-6-19-3-1-2-4-21(19)15-18/h1-12,15-16,33H,13-14,17H2,(H,34,37)(H,35,36,38)
InChIKeyHMLAFIOESYVCJA-UHFFFAOYSA-N
XLogP6.24
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 56.24
H-Bond Donors ≤ 53
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 N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide (CID 5274806) is N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide is O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccc(C(F)(F)F)cc3)sc2c1.
What is the InChIKey of N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is HMLAFIOESYVCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O2S/c30-29(31,32)23-10-7-20(8-11-23)27(38)36-28-35-24-12-9-22(16-25(24)39-28)26(37)34-14-13-33-17-18-5-6-19-3-1-2-4-21(19)15-18/h1-12,15-16,33H,13-14,17H2,(H,34,37)(H,35,36,38).
What are the key properties of N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide?
N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).