methyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate

C23H26N4O3S — CID 54759925

IUPACmethyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cccnc2OC2CC(Nc3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C23H26N4O3S/c1-29-23(28)27-11-8-15(9-12-27)18-5-4-10-24-21(18)30-17-13-16(14-17)25-22-26-19-6-2-3-7-20(19)31-22/h2-7,10,15-17H,8-9,11-14H2,1H3,(H,25,26)
InChIKeyPDQMWNKSPGNNOB-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.66
Rot. Bonds5

About methyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate

methyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 54759925) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is methyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate
PubChem CID54759925
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Namemethyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cccnc2OC2CC(Nc3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C23H26N4O3S/c1-29-23(28)27-11-8-15(9-12-27)18-5-4-10-24-21(18)30-17-13-16(14-17)25-22-26-19-6-2-3-7-20(19)31-22/h2-7,10,15-17H,8-9,11-14H2,1H3,(H,25,26)
InChIKeyPDQMWNKSPGNNOB-UHFFFAOYSA-N
XLogP4.66
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate (CID 54759925) is methyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate is COC(=O)N1CCC(c2cccnc2OC2CC(Nc3nc4ccccc4s3)C2)CC1.
What is the InChIKey of methyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is PDQMWNKSPGNNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-29-23(28)27-11-8-15(9-12-27)18-5-4-10-24-21(18)30-17-13-16(14-17)25-22-26-19-6-2-3-7-20(19)31-22/h2-7,10,15-17H,8-9,11-14H2,1H3,(H,25,26).
What are the key properties of methyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate?
methyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 54759925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).