6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one

C14H18N2OS — CID 22413482

IUPAC6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(CCCN3CCCC3)cc2s1
InChIInChI=1S/C14H18N2OS/c17-14-15-12-6-5-11(10-13(12)18-14)4-3-9-16-7-1-2-8-16/h5-6,10H,1-4,7-9H2,(H,15,17)
InChIKeyRNGJXFUCUREBSA-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.62
Rot. Bonds4

About 6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one

6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one (PubChem CID 22413482) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one
PubChem CID22413482
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(CCCN3CCCC3)cc2s1
InChIInChI=1S/C14H18N2OS/c17-14-15-12-6-5-11(10-13(12)18-14)4-3-9-16-7-1-2-8-16/h5-6,10H,1-4,7-9H2,(H,15,17)
InChIKeyRNGJXFUCUREBSA-UHFFFAOYSA-N
XLogP2.62
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-(2-methylpyrrol-2-yl)-6-pyrrolidin-1-ylhexyl]-3H-1,3-benzothiazol-2-one
CID 57304414
6-[3-(cyclohexylamino)propyl]-3H-1,3-benzothiazol-2-one
CID 22413492
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10547091
6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10645076
3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one
CID 59630065
3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one
CID 59630101
6-[3-(4-phenylpiperazin-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 11089822
6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one
CID 19913114
2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole
CID 167567881
3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one
CID 21474225
2-piperidin-1-yl-5-(3-piperidin-1-ylpropyl)aniline
CID 82070762
CID 58973899
CID 58973899

Frequently Asked Questions

What is the IUPAC name of 6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one (CID 22413482) is 6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(CCCN3CCCC3)cc2s1.
What is the InChIKey of 6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one?
The InChIKey is RNGJXFUCUREBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-14-15-12-6-5-11(10-13(12)18-14)4-3-9-16-7-1-2-8-16/h5-6,10H,1-4,7-9H2,(H,15,17).
What are the key properties of 6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one?
6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one has a molecular weight of 262.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-pyrrolidin-1-ylpropyl)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 22413482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).