N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

C29H30N4O2S — CID 5274772

IUPACN-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1nc2ccc(C(=O)N3CC(NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCCC1
InChIInChI=1S/C29H30N4O2S/c34-27(21-7-2-1-3-8-21)32-29-31-25-13-12-23(15-26(25)36-29)28(35)33-17-24(18-33)30-16-19-10-11-20-6-4-5-9-22(20)14-19/h4-6,9-15,21,24,30H,1-3,7-8,16-18H2,(H,31,32,34)
InChIKeyFQGYGOVHYFQMBI-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.58
Rot. Bonds6

About N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 5274772) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
PubChem CID5274772
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC NameN-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(Nc1nc2ccc(C(=O)N3CC(NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCCC1
InChIInChI=1S/C29H30N4O2S/c34-27(21-7-2-1-3-8-21)32-29-31-25-13-12-23(15-26(25)36-29)28(35)33-17-24(18-33)30-16-19-10-11-20-6-4-5-9-22(20)14-19/h4-6,9-15,21,24,30H,1-3,7-8,16-18H2,(H,31,32,34)
InChIKeyFQGYGOVHYFQMBI-UHFFFAOYSA-N
XLogP5.58
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (CID 5274772) is N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is O=C(Nc1nc2ccc(C(=O)N3CC(NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCCC1.
What is the InChIKey of N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is FQGYGOVHYFQMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c34-27(21-7-2-1-3-8-21)32-29-31-25-13-12-23(15-26(25)36-29)28(35)33-17-24(18-33)30-16-19-10-11-20-6-4-5-9-22(20)14-19/h4-6,9-15,21,24,30H,1-3,7-8,16-18H2,(H,31,32,34).
What are the key properties of N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 498.65 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(naphthalen-2-ylmethylamino)azetidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 5274772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).