[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone

C22H19BrN4O3S2 — CID 59239668

IUPAC[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1)N1CCCCC1
InChIInChI=1S/C22H19BrN4O3S2/c23-15-11-17-18(19-14-31-21(25-19)22(28)26-9-5-2-6-10-26)13-27(20(17)24-12-15)32(29,30)16-7-3-1-4-8-16/h1,3-4,7-8,11-14H,2,5-6,9-10H2
InChIKeyMXHPWDCWXMQSKH-UHFFFAOYSA-N
MW531.46 g/mol
LogP4.79
Rot. Bonds4

About [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone

[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone (PubChem CID 59239668) has the molecular formula C22H19BrN4O3S2 and a molecular weight of 531.46 g/mol. Its IUPAC name is [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone
PubChem CID59239668
Molecular FormulaC22H19BrN4O3S2
Molecular Weight531.46 g/mol
Exact Mass530.01
IUPAC Name[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1)N1CCCCC1
InChIInChI=1S/C22H19BrN4O3S2/c23-15-11-17-18(19-14-31-21(25-19)22(28)26-9-5-2-6-10-26)13-27(20(17)24-12-15)32(29,30)16-7-3-1-4-8-16/h1,3-4,7-8,11-14H,2,5-6,9-10H2
InChIKeyMXHPWDCWXMQSKH-UHFFFAOYSA-N
XLogP4.79
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone (CID 59239668) is [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone is O=C(c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1)N1CCCCC1.
What is the InChIKey of [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone?
The InChIKey is MXHPWDCWXMQSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O3S2/c23-15-11-17-18(19-14-31-21(25-19)22(28)26-9-5-2-6-10-26)13-27(20(17)24-12-15)32(29,30)16-7-3-1-4-8-16/h1,3-4,7-8,11-14H,2,5-6,9-10H2.
What are the key properties of [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone?
[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone has a molecular weight of 531.46 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 59239668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).