5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride

C25H25Cl2N3O2S — CID 139886595

About 5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride

5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 139886595) has the molecular formula C25H25Cl2N3O2S and a molecular weight of 502.47 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

• Compound Name: 5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride
• PubChem CID: 139886595
• Molecular Formula: C25H25Cl2N3O2S
• Molecular Weight: 502.47 g/mol
• Exact Mass: 501.10
• IUPAC Name: 5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride
• SMILES: Cl.O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(CNc2cccc3ccccc23)CC1
• InChI: InChI=1S/C25H24ClN3O2S.ClH/c26-19-8-9-23-22(14-19)29(25(31)32-23)16-24(30)28-12-10-17(11-13-28)15-27-21-7-3-5-18-4-1-2-6-20(18)21;/h1-9,14,17,27H,10-13,15-16H2;1H
• InChIKey: HEXPXOXQSIJGCK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride?

The IUPAC name of 5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride (CID 139886595) is 5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride.

What is the SMILES notation for 5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride?

The canonical SMILES for 5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride is Cl.O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(CNc2cccc3ccccc23)CC1.

What is the InChIKey of 5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride?

The InChIKey is HEXPXOXQSIJGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S.ClH/c26-19-8-9-23-22(14-19)29(25(31)32-23)16-24(30)28-12-10-17(11-13-28)15-27-21-7-3-5-18-4-1-2-6-20(18)21;/h1-9,14,17,27H,10-13,15-16H2;1H.

What are the key properties of 5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride?

5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 502.47 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 139886595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).