1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone

C24H28N4O3S — CID 54760100

IUPAC1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2cccnc2OC2CC(Nc3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C24H28N4O3S/c1-30-15-22(29)28-11-8-16(9-12-28)19-5-4-10-25-23(19)31-18-13-17(14-18)26-24-27-20-6-2-3-7-21(20)32-24/h2-7,10,16-18H,8-9,11-15H2,1H3,(H,26,27)
InChIKeyORVXLHCVORKOKH-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.07
Rot. Bonds7

About 1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone

1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 54760100) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone
PubChem CID54760100
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2cccnc2OC2CC(Nc3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C24H28N4O3S/c1-30-15-22(29)28-11-8-16(9-12-28)19-5-4-10-25-23(19)31-18-13-17(14-18)26-24-27-20-6-2-3-7-21(20)32-24/h2-7,10,16-18H,8-9,11-15H2,1H3,(H,26,27)
InChIKeyORVXLHCVORKOKH-UHFFFAOYSA-N
XLogP4.07
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone (CID 54760100) is 1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(c2cccnc2OC2CC(Nc3nc4ccccc4s3)C2)CC1.
What is the InChIKey of 1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is ORVXLHCVORKOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-30-15-22(29)28-11-8-16(9-12-28)19-5-4-10-25-23(19)31-18-13-17(14-18)26-24-27-20-6-2-3-7-21(20)32-24/h2-7,10,16-18H,8-9,11-15H2,1H3,(H,26,27).
What are the key properties of 1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 452.58 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 54760100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).