methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate

C22H22FN3O4S — CID 86588849

IUPACmethyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc(OC)c3nc(NC(=O)c4ccc(F)cc4)sc23)CC1
InChIInChI=1S/C22H22FN3O4S/c1-29-17-8-7-16(13-9-11-26(12-10-13)22(28)30-2)19-18(17)24-21(31-19)25-20(27)14-3-5-15(23)6-4-14/h3-8,13H,9-12H2,1-2H3,(H,24,25,27)
InChIKeyLJMALIQJGICCDK-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.64
Rot. Bonds4

About methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate

methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate (PubChem CID 86588849) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate
PubChem CID86588849
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Namemethyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc(OC)c3nc(NC(=O)c4ccc(F)cc4)sc23)CC1
InChIInChI=1S/C22H22FN3O4S/c1-29-17-8-7-16(13-9-11-26(12-10-13)22(28)30-2)19-18(17)24-21(31-19)25-20(27)14-3-5-15(23)6-4-14/h3-8,13H,9-12H2,1-2H3,(H,24,25,27)
InChIKeyLJMALIQJGICCDK-UHFFFAOYSA-N
XLogP4.64
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate (CID 86588849) is methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2ccc(OC)c3nc(NC(=O)c4ccc(F)cc4)sc23)CC1.
What is the InChIKey of methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate?
The InChIKey is LJMALIQJGICCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-29-17-8-7-16(13-9-11-26(12-10-13)22(28)30-2)19-18(17)24-21(31-19)25-20(27)14-3-5-15(23)6-4-14/h3-8,13H,9-12H2,1-2H3,(H,24,25,27).
What are the key properties of methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate?
methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86588849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).