3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C23H29N3O3S2 — CID 100741895

IUPAC3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCC1CCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O3S2/c1-18-10-14-25(15-11-18)13-5-12-24-31(28,29)20-8-9-21-22(16-20)30-23(27)26(21)17-19-6-3-2-4-7-19/h2-4,6-9,16,18,24H,5,10-15,17H2,1H3
InChIKeyOEQFKLDYTOTINW-UHFFFAOYSA-N
MW459.64 g/mol
LogP3.51
Rot. Bonds8

About 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100741895) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100741895
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCC1CCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O3S2/c1-18-10-14-25(15-11-18)13-5-12-24-31(28,29)20-8-9-21-22(16-20)30-23(27)26(21)17-19-6-3-2-4-7-19/h2-4,6-9,16,18,24H,5,10-15,17H2,1H3
InChIKeyOEQFKLDYTOTINW-UHFFFAOYSA-N
XLogP3.51
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753339
3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 100751979
3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743809
3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756327
2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736520
3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide
CID 100743071
3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100741913
3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100721189
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100740545
3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752886

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100741895) is 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CC1CCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1.
What is the InChIKey of 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is OEQFKLDYTOTINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-18-10-14-25(15-11-18)13-5-12-24-31(28,29)20-8-9-21-22(16-20)30-23(27)26(21)17-19-6-3-2-4-7-19/h2-4,6-9,16,18,24H,5,10-15,17H2,1H3.
What are the key properties of 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 459.64 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100741895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).