1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol

C25H27N5O3S — CID 90968858

IUPAC1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol
SMILESCC(O)C(O)N1CCC(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H27N5O3S/c1-16(31)24(32)30-14-10-17(11-15-30)22-23(27-13-12-26-22)33-19-8-6-18(7-9-19)28-25-29-20-4-2-3-5-21(20)34-25/h2-9,12-13,16-17,24,31-32H,10-11,14-15H2,1H3,(H,28,29)
InChIKeyYSVDHBFQJGAHAC-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.50
Rot. Bonds7

About 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol

1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol (PubChem CID 90968858) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol
PubChem CID90968858
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol
SMILESCC(O)C(O)N1CCC(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H27N5O3S/c1-16(31)24(32)30-14-10-17(11-15-30)22-23(27-13-12-26-22)33-19-8-6-18(7-9-19)28-25-29-20-4-2-3-5-21(20)34-25/h2-9,12-13,16-17,24,31-32H,10-11,14-15H2,1H3,(H,28,29)
InChIKeyYSVDHBFQJGAHAC-UHFFFAOYSA-N
XLogP4.50
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one
CID 89117486
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-ol
CID 46209047
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-4-methylpiperidin-4-ol
CID 46208936
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxamide
CID 46209274
N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 89070042
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid
CID 46209166
4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
CID 59327045
N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 143998397
4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one
CID 59326966
1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 70937996
N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
CID 59351278
[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate
CID 89075218

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol?
The IUPAC name of 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol (CID 90968858) is 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol.
What is the SMILES notation for 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol?
The canonical SMILES for 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol is CC(O)C(O)N1CCC(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol?
The InChIKey is YSVDHBFQJGAHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-16(31)24(32)30-14-10-17(11-15-30)22-23(27-13-12-26-22)33-19-8-6-18(7-9-19)28-25-29-20-4-2-3-5-21(20)34-25/h2-9,12-13,16-17,24,31-32H,10-11,14-15H2,1H3,(H,28,29).
What are the key properties of 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol?
1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol has a molecular weight of 477.59 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 90968858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).