methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate

C20H22N2O3S — CID 9336689

IUPACmethyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCC(c3nc4ccccc4s3)CC2)oc1C
InChIInChI=1S/C20H22N2O3S/c1-13-16(20(23)24-2)11-15(25-13)12-22-9-7-14(8-10-22)19-21-17-5-3-4-6-18(17)26-19/h3-6,11,14H,7-10,12H2,1-2H3
InChIKeyPBNLJSHUWWABOM-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.36
Rot. Bonds4

About methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate (PubChem CID 9336689) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate
PubChem CID9336689
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namemethyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCC(c3nc4ccccc4s3)CC2)oc1C
InChIInChI=1S/C20H22N2O3S/c1-13-16(20(23)24-2)11-15(25-13)12-22-9-7-14(8-10-22)19-21-17-5-3-4-6-18(17)26-19/h3-6,11,14H,7-10,12H2,1-2H3
InChIKeyPBNLJSHUWWABOM-UHFFFAOYSA-N
XLogP4.36
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336688
ethyl 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]piperidine-4-carboxylate
CID 78789920
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid
CID 136550076
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,6-dimethoxyphenyl)acetamide
CID 1429727
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide
CID 2700135
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1429633
methyl 5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylate
CID 120781800
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17453612
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 1437008
methyl 2-methyl-5-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 78791073
2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 3223430

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate (CID 9336689) is methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN2CCC(c3nc4ccccc4s3)CC2)oc1C.
What is the InChIKey of methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is PBNLJSHUWWABOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13-16(20(23)24-2)11-15(25-13)12-22-9-7-14(8-10-22)19-21-17-5-3-4-6-18(17)26-19/h3-6,11,14H,7-10,12H2,1-2H3.
What are the key properties of methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 9336689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).