3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

C23H22N6OS — CID 95835310

IUPAC3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCC[C@@H]1c1cccc(Nc2cnccn2)n1
InChIInChI=1S/C23H22N6OS/c30-23(11-10-22-27-17-5-1-2-8-19(17)31-22)29-14-4-7-18(29)16-6-3-9-20(26-16)28-21-15-24-12-13-25-21/h1-3,5-6,8-9,12-13,15,18H,4,7,10-11,14H2,(H,25,26,28)/t18-/m1/s1
InChIKeyDKIFBBDQYVUVQD-GOSISDBHSA-N
MW430.54 g/mol
LogP4.52
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95835310) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
PubChem CID95835310
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCC[C@@H]1c1cccc(Nc2cnccn2)n1
InChIInChI=1S/C23H22N6OS/c30-23(11-10-22-27-17-5-1-2-8-19(17)31-22)29-14-4-7-18(29)16-6-3-9-20(26-16)28-21-15-24-12-13-25-21/h1-3,5-6,8-9,12-13,15,18H,4,7,10-11,14H2,(H,25,26,28)/t18-/m1/s1
InChIKeyDKIFBBDQYVUVQD-GOSISDBHSA-N
XLogP4.52
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-hydroxy-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95835385
3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one
CID 124965421
2-(2-methylindol-1-yl)-1-[2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 110265205
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 41144976
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 17408841
4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 95838014
2-phenoxy-1-[(2R)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837637
3-(3-chlorophenyl)-1-[(2S)-2-[5-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 95813443
3-(2-methoxyphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 124963042
2-(methylamino)-1-[2-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110255904
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (CID 95835310) is 3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCC[C@@H]1c1cccc(Nc2cnccn2)n1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is DKIFBBDQYVUVQD-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22N6OS/c30-23(11-10-22-27-17-5-1-2-8-19(17)31-22)29-14-4-7-18(29)16-6-3-9-20(26-16)28-21-15-24-12-13-25-21/h1-3,5-6,8-9,12-13,15,18H,4,7,10-11,14H2,(H,25,26,28)/t18-/m1/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 430.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95835310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).