2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide

C30H34N4O2S — CID 5274770

IUPAC2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C30H34N4O2S/c35-28(32-17-7-6-16-31-20-21-12-13-22-8-4-5-11-24(22)18-21)25-14-15-26-27(19-25)37-30(33-26)34-29(36)23-9-2-1-3-10-23/h4-5,8,11-15,18-19,23,31H,1-3,6-7,9-10,16-17,20H2,(H,32,35)(H,33,34,36)
InChIKeyVVMDSTLRGNILOC-UHFFFAOYSA-N
MW514.70 g/mol
LogP6.27
Rot. Bonds10

About 2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide

2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 5274770) has the molecular formula C30H34N4O2S and a molecular weight of 514.70 g/mol. Its IUPAC name is 2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide
PubChem CID5274770
Molecular FormulaC30H34N4O2S
Molecular Weight514.70 g/mol
Exact Mass514.24
IUPAC Name2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C30H34N4O2S/c35-28(32-17-7-6-16-31-20-21-12-13-22-8-4-5-11-24(22)18-21)25-14-15-26-27(19-25)37-30(33-26)34-29(36)23-9-2-1-3-10-23/h4-5,8,11-15,18-19,23,31H,1-3,6-7,9-10,16-17,20H2,(H,32,35)(H,33,34,36)
InChIKeyVVMDSTLRGNILOC-UHFFFAOYSA-N
XLogP6.27
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.27
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-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide (CID 5274770) is 2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide is O=C(NCCCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1.
What is the InChIKey of 2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is VVMDSTLRGNILOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S/c35-28(32-17-7-6-16-31-20-21-12-13-22-8-4-5-11-24(22)18-21)25-14-15-26-27(19-25)37-30(33-26)34-29(36)23-9-2-1-3-10-23/h4-5,8,11-15,18-19,23,31H,1-3,6-7,9-10,16-17,20H2,(H,32,35)(H,33,34,36).
What are the key properties of 2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide?
2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 514.70 g/mol, XLogP of 6.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonylamino)-N-[4-(naphthalen-2-ylmethylamino)butyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).