4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole

C20H18FN5O2S2 — CID 133371641

IUPAC4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1c[nH]c2ncccc12)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C20H18FN5O2S2/c21-15-5-3-14(4-6-15)17-13-29-20(24-17)25-8-10-26(11-9-25)30(27,28)18-12-23-19-16(18)2-1-7-22-19/h1-7,12-13H,8-11H2,(H,22,23)
InChIKeyYGAYUNBCNKYHFD-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.34
Rot. Bonds4

About 4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole

4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole (PubChem CID 133371641) has the molecular formula C20H18FN5O2S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole
PubChem CID133371641
Molecular FormulaC20H18FN5O2S2
Molecular Weight443.53 g/mol
Exact Mass443.09
IUPAC Name4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1c[nH]c2ncccc12)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C20H18FN5O2S2/c21-15-5-3-14(4-6-15)17-13-29-20(24-17)25-8-10-26(11-9-25)30(27,28)18-12-23-19-16(18)2-1-7-22-19/h1-7,12-13H,8-11H2,(H,22,23)
InChIKeyYGAYUNBCNKYHFD-UHFFFAOYSA-N
XLogP3.34
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 133370598
5-methyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole
CID 133349069
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-(4-fluorophenyl)-1,3-thiazole
CID 1447228
3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 47068629
5-phenyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 55988290
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 61171970
3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 133271623
4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 87465355
3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 55989267
1-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133371083
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde
CID 63845027
2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole;2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenyl)-1,3-thiazole
CID 68729592

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole (CID 133371641) is 4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole is O=S(=O)(c1c[nH]c2ncccc12)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole?
The InChIKey is YGAYUNBCNKYHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S2/c21-15-5-3-14(4-6-15)17-13-29-20(24-17)25-8-10-26(11-9-25)30(27,28)18-12-23-19-16(18)2-1-7-22-19/h1-7,12-13H,8-11H2,(H,22,23).
What are the key properties of 4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole?
4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole has a molecular weight of 443.53 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 133371641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).