2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid

C30H32FN3O4S — CID 69107498

IUPAC2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid
SMILESCCOc1cc(CN(c2nc3cc(C(=O)O)ccc3s2)C2CCNCC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C30H32FN3O4S/c1-3-37-25-15-19(16-26(38-4-2)28(25)20-5-8-22(31)9-6-20)18-34(23-11-13-32-14-12-23)30-33-24-17-21(29(35)36)7-10-27(24)39-30/h5-10,15-17,23,32H,3-4,11-14,18H2,1-2H3,(H,35,36)
InChIKeyBLDUXLGMXZISMV-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.36
Rot. Bonds10

About 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid

2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid (PubChem CID 69107498) has the molecular formula C30H32FN3O4S and a molecular weight of 549.67 g/mol. Its IUPAC name is 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid
PubChem CID69107498
Molecular FormulaC30H32FN3O4S
Molecular Weight549.67 g/mol
Exact Mass549.21
IUPAC Name2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid
SMILESCCOc1cc(CN(c2nc3cc(C(=O)O)ccc3s2)C2CCNCC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C30H32FN3O4S/c1-3-37-25-15-19(16-26(38-4-2)28(25)20-5-8-22(31)9-6-20)18-34(23-11-13-32-14-12-23)30-33-24-17-21(29(35)36)7-10-27(24)39-30/h5-10,15-17,23,32H,3-4,11-14,18H2,1-2H3,(H,35,36)
InChIKeyBLDUXLGMXZISMV-UHFFFAOYSA-N
XLogP6.36
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid with MolForge

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Related Compounds

US11839613, Example 291
CID 142472980
7-[4-(1,3-Benzothiazol-2-ylamino)butoxy]-5-hydroxy-2-phenylchromen-4-one
CID 122195313
7-[4-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]butoxy]-5-hydroxy-2-phenylchromen-4-one
CID 122195322
2-[1-(3,5-Diethoxy-4-fluoro-benzyl)-piperidin-4-ylamino]-benzothiazole-6-carboxylic acid ethyl ester
CID 16062173
2-[[1-[[3,5-Diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 16063212
2-[[1-[[3,5-Diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzothiazole-5-carboxylic acid
CID 16063334
4'-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]-3-methoxybiphenyl-4-carboxylic acid
CID 59385203
3'-Fluoro-4'-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methoxy biphenyl-4-carboxylic acid
CID 59385247
Butyl 4'-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methoxybiphenyl-4-carboxylate
CID 59385335
2-[[3,5-Diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid
CID 69107022
2-[(3,5-Diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzothiazole-6-carboxylic acid
CID 69107156
Methyl 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylate
CID 69107229

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid (CID 69107498) is 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid is CCOc1cc(CN(c2nc3cc(C(=O)O)ccc3s2)C2CCNCC2)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is BLDUXLGMXZISMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4S/c1-3-37-25-15-19(16-26(38-4-2)28(25)20-5-8-22(31)9-6-20)18-34(23-11-13-32-14-12-23)30-33-24-17-21(29(35)36)7-10-27(24)39-30/h5-10,15-17,23,32H,3-4,11-14,18H2,1-2H3,(H,35,36).
What are the key properties of 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid?
2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 549.67 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl-piperidin-4-ylamino]-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 69107498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).