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

C28H30N4O2S — CID 5274768

IUPAC2-(cyclohexanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C28H30N4O2S/c33-26(30-15-14-29-18-19-10-11-20-6-4-5-9-22(20)16-19)23-12-13-24-25(17-23)35-28(31-24)32-27(34)21-7-2-1-3-8-21/h4-6,9-13,16-17,21,29H,1-3,7-8,14-15,18H2,(H,30,33)(H,31,32,34)
InChIKeyRFLAHGCHGNEDLB-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.49
Rot. Bonds8

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

2-(cyclohexanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 5274768) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-(cyclohexanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(cyclohexanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID5274768
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name2-(cyclohexanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C28H30N4O2S/c33-26(30-15-14-29-18-19-10-11-20-6-4-5-9-22(20)16-19)23-12-13-24-25(17-23)35-28(31-24)32-27(34)21-7-2-1-3-8-21/h4-6,9-13,16-17,21,29H,1-3,7-8,14-15,18H2,(H,30,33)(H,31,32,34)
InChIKeyRFLAHGCHGNEDLB-UHFFFAOYSA-N
XLogP5.49
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.49
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-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(cyclohexanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (CID 5274768) is 2-(cyclohexanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(cyclohexanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(cyclohexanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1.
What is the InChIKey of 2-(cyclohexanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is RFLAHGCHGNEDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c33-26(30-15-14-29-18-19-10-11-20-6-4-5-9-22(20)16-19)23-12-13-24-25(17-23)35-28(31-24)32-27(34)21-7-2-1-3-8-21/h4-6,9-13,16-17,21,29H,1-3,7-8,14-15,18H2,(H,30,33)(H,31,32,34).
What are the key properties of 2-(cyclohexanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
2-(cyclohexanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).