(2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

C16H16BrN5O3S2 — CID 24750063

IUPAC(2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2csc(Br)n2)CCN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C16H16BrN5O3S2/c1-10-8-21(15(23)12-9-26-16(17)20-12)5-6-22(10)27(24,25)13-7-19-14-11(13)3-2-4-18-14/h2-4,7,9-10H,5-6,8H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyRMNCEFNERVTQJN-SNVBAGLBSA-N
MW470.37 g/mol
LogP2.32
Rot. Bonds3

About (2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

(2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 24750063) has the molecular formula C16H16BrN5O3S2 and a molecular weight of 470.37 g/mol. Its IUPAC name is (2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID24750063
Molecular FormulaC16H16BrN5O3S2
Molecular Weight470.37 g/mol
Exact Mass468.99
IUPAC Name(2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2csc(Br)n2)CCN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C16H16BrN5O3S2/c1-10-8-21(15(23)12-9-26-16(17)20-12)5-6-22(10)27(24,25)13-7-19-14-11(13)3-2-4-18-14/h2-4,7,9-10H,5-6,8H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyRMNCEFNERVTQJN-SNVBAGLBSA-N
XLogP2.32
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (CID 24750063) is (2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2csc(Br)n2)CCN1S(=O)(=O)c1c[nH]c2ncccc12.
What is the InChIKey of (2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is RMNCEFNERVTQJN-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16BrN5O3S2/c1-10-8-21(15(23)12-9-26-16(17)20-12)5-6-22(10)27(24,25)13-7-19-14-11(13)3-2-4-18-14/h2-4,7,9-10H,5-6,8H2,1H3,(H,18,19)/t10-/m1/s1.
What are the key properties of (2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
(2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 470.37 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24750063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).