3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one

C24H33N3OS — CID 57155632

IUPAC3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCCCC3(C)C=C(CCN4CCCCC4)C=N3)ccc21
InChIInChI=1S/C24H33N3OS/c1-24(17-20(18-25-24)11-15-27-13-6-3-7-14-27)12-5-4-8-19-9-10-21-22(16-19)29-23(28)26(21)2/h9-10,16-18H,3-8,11-15H2,1-2H3
InChIKeyPPZZVOBHWJAWAY-UHFFFAOYSA-N
MW411.62 g/mol
LogP4.96
Rot. Bonds8

About 3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one

3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one (PubChem CID 57155632) has the molecular formula C24H33N3OS and a molecular weight of 411.62 g/mol. Its IUPAC name is 3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one
PubChem CID57155632
Molecular FormulaC24H33N3OS
Molecular Weight411.62 g/mol
Exact Mass411.23
IUPAC Name3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCCCC3(C)C=C(CCN4CCCCC4)C=N3)ccc21
InChIInChI=1S/C24H33N3OS/c1-24(17-20(18-25-24)11-15-27-13-6-3-7-14-27)12-5-4-8-19-9-10-21-22(16-19)29-23(28)26(21)2/h9-10,16-18H,3-8,11-15H2,1-2H3
InChIKeyPPZZVOBHWJAWAY-UHFFFAOYSA-N
XLogP4.96
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one
CID 21474225
3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one
CID 59630101
3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one
CID 57020999
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one
CID 59630065
3-(2-piperidin-1-ylethyl)-6-propyl-1,3-benzothiazol-2-one
CID 10017936
3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 10522029
6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 24835436
6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride
CID 24835441
2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole
CID 167567881
2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid
CID 123398400
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
CID 120833648

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one (CID 57155632) is 3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CCCCC3(C)C=C(CCN4CCCCC4)C=N3)ccc21.
What is the InChIKey of 3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one?
The InChIKey is PPZZVOBHWJAWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3OS/c1-24(17-20(18-25-24)11-15-27-13-6-3-7-14-27)12-5-4-8-19-9-10-21-22(16-19)29-23(28)26(21)2/h9-10,16-18H,3-8,11-15H2,1-2H3.
What are the key properties of 3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one?
3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one has a molecular weight of 411.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 57155632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).