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

C34H34N4O2S — CID 5274778

IUPAC2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1cccc(CNCc2ccc3ccccc3c2)c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C34H34N4O2S/c39-32(29-15-16-30-31(19-29)41-34(37-30)38-33(40)27-10-2-1-3-11-27)36-22-24-8-6-7-23(17-24)20-35-21-25-13-14-26-9-4-5-12-28(26)18-25/h4-9,12-19,27,35H,1-3,10-11,20-22H2,(H,36,39)(H,37,38,40)
InChIKeyZZFSYPOLPDFYNX-UHFFFAOYSA-N
MW562.74 g/mol
LogP7.19
Rot. Bonds9

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

2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 5274778) has the molecular formula C34H34N4O2S and a molecular weight of 562.74 g/mol. Its IUPAC name is 2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID5274778
Molecular FormulaC34H34N4O2S
Molecular Weight562.74 g/mol
Exact Mass562.24
IUPAC Name2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1cccc(CNCc2ccc3ccccc3c2)c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C34H34N4O2S/c39-32(29-15-16-30-31(19-29)41-34(37-30)38-33(40)27-10-2-1-3-11-27)36-22-24-8-6-7-23(17-24)20-35-21-25-13-14-26-9-4-5-12-28(26)18-25/h4-9,12-19,27,35H,1-3,10-11,20-22H2,(H,36,39)(H,37,38,40)
InChIKeyZZFSYPOLPDFYNX-UHFFFAOYSA-N
XLogP7.19
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide (CID 5274778) is 2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide is O=C(NCc1cccc(CNCc2ccc3ccccc3c2)c1)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1.
What is the InChIKey of 2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ZZFSYPOLPDFYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2S/c39-32(29-15-16-30-31(19-29)41-34(37-30)38-33(40)27-10-2-1-3-11-27)36-22-24-8-6-7-23(17-24)20-35-21-25-13-14-26-9-4-5-12-28(26)18-25/h4-9,12-19,27,35H,1-3,10-11,20-22H2,(H,36,39)(H,37,38,40).
What are the key properties of 2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 562.74 g/mol, XLogP of 7.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonylamino)-N-[[3-[(naphthalen-2-ylmethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).