2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide

C31H36N4O2S — CID 5274771

IUPAC2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCCCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C31H36N4O2S/c36-29(33-18-8-2-7-17-32-21-22-13-14-23-9-5-6-12-25(23)19-22)26-15-16-27-28(20-26)38-31(34-27)35-30(37)24-10-3-1-4-11-24/h5-6,9,12-16,19-20,24,32H,1-4,7-8,10-11,17-18,21H2,(H,33,36)(H,34,35,37)
InChIKeyOZPJYFKVXGFPAS-UHFFFAOYSA-N
MW528.72 g/mol
LogP6.66
Rot. Bonds11

About 2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide

2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 5274771) has the molecular formula C31H36N4O2S and a molecular weight of 528.72 g/mol. Its IUPAC name is 2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide
PubChem CID5274771
Molecular FormulaC31H36N4O2S
Molecular Weight528.72 g/mol
Exact Mass528.26
IUPAC Name2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCCCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C31H36N4O2S/c36-29(33-18-8-2-7-17-32-21-22-13-14-23-9-5-6-12-25(23)19-22)26-15-16-27-28(20-26)38-31(34-27)35-30(37)24-10-3-1-4-11-24/h5-6,9,12-16,19-20,24,32H,1-4,7-8,10-11,17-18,21H2,(H,33,36)(H,34,35,37)
InChIKeyOZPJYFKVXGFPAS-UHFFFAOYSA-N
XLogP6.66
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 56.66
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 2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide (CID 5274771) is 2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide is O=C(NCCCCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1.
What is the InChIKey of 2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is OZPJYFKVXGFPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2S/c36-29(33-18-8-2-7-17-32-21-22-13-14-23-9-5-6-12-25(23)19-22)26-15-16-27-28(20-26)38-31(34-27)35-30(37)24-10-3-1-4-11-24/h5-6,9,12-16,19-20,24,32H,1-4,7-8,10-11,17-18,21H2,(H,33,36)(H,34,35,37).
What are the key properties of 2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide?
2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 528.72 g/mol, XLogP of 6.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonylamino)-N-[5-(naphthalen-2-ylmethylamino)pentyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).