1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone

C25H22N4O3S — CID 70937996

IUPAC1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H22N4O3S/c1-16(30)29-14-10-17(11-15-29)22-24(27-13-12-26-22)32-19-8-6-18(7-9-19)23(31)25-28-20-4-2-3-5-21(20)33-25/h2-9,12-13,17H,10-11,14-15H2,1H3
InChIKeyPEKMJNWEDPDREJ-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.84
Rot. Bonds5

About 1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone

1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone (PubChem CID 70937996) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone
PubChem CID70937996
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H22N4O3S/c1-16(30)29-14-10-17(11-15-29)22-24(27-13-12-26-22)32-19-8-6-18(7-9-19)23(31)25-28-20-4-2-3-5-21(20)33-25/h2-9,12-13,17H,10-11,14-15H2,1H3
InChIKeyPEKMJNWEDPDREJ-UHFFFAOYSA-N
XLogP4.84
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 89459508
1-[4-[3-(4-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95821913
1-[4-[3-[4-[1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 59351312
1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone
CID 58327662
1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone
CID 59327132
1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 143998274
[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
CID 22373846
4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile
CID 58326425
[4-(3-phenoxypyrazin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 95822311
1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol
CID 90968858
1H-benzimidazol-2-yl-[4-[3-(1-hydroxyazepan-4-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 71080373
2-amino-2-methyl-1-[4-[3-(4-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95823275

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone (CID 70937996) is 1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is PEKMJNWEDPDREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-16(30)29-14-10-17(11-15-29)22-24(27-13-12-26-22)32-19-8-6-18(7-9-19)23(31)25-28-20-4-2-3-5-21(20)33-25/h2-9,12-13,17H,10-11,14-15H2,1H3.
What are the key properties of 1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone?
1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 458.54 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 70937996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).