4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol

C20H23N3O2S — CID 24740638

IUPAC4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
SMILESCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1O
InChIInChI=1S/C20H23N3O2S/c1-25-18-12-14(6-7-17(18)24)13-23-10-8-15(9-11-23)21-20-22-16-4-2-3-5-19(16)26-20/h2-7,12,15,24H,8-11,13H2,1H3,(H,21,22)
InChIKeyLILTUBMNBVWQFU-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.09
Rot. Bonds5

About 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol

4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol (PubChem CID 24740638) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
PubChem CID24740638
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
SMILESCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1O
InChIInChI=1S/C20H23N3O2S/c1-25-18-12-14(6-7-17(18)24)13-23-10-8-15(9-11-23)21-20-22-16-4-2-3-5-19(16)26-20/h2-7,12,15,24H,8-11,13H2,1H3,(H,21,22)
InChIKeyLILTUBMNBVWQFU-UHFFFAOYSA-N
XLogP4.09
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol (CID 24740638) is 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol is COc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1O.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol?
The InChIKey is LILTUBMNBVWQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-25-18-12-14(6-7-17(18)24)13-23-10-8-15(9-11-23)21-20-22-16-4-2-3-5-19(16)26-20/h2-7,12,15,24H,8-11,13H2,1H3,(H,21,22).
What are the key properties of 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol?
4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol has a molecular weight of 369.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 24740638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).