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

C25H25Cl2N3O2S — CID 139886595

IUPAC5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(CNc2cccc3ccccc23)CC1
InChIInChI=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
InChIKeyHEXPXOXQSIJGCK-UHFFFAOYSA-N
MW502.47 g/mol
LogP5.64
Rot. Bonds5

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 Name5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride
PubChem CID139886595
Molecular FormulaC25H25Cl2N3O2S
Molecular Weight502.47 g/mol
Exact Mass501.10
IUPAC Name5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(CNc2cccc3ccccc23)CC1
InChIInChI=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
InChIKeyHEXPXOXQSIJGCK-UHFFFAOYSA-N
XLogP5.64
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).