N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide

C19H16BrN5O3S2 — CID 11677808

IUPACN-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide
SMILESCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncc(Br)cc34)cs2)c1
InChIInChI=1S/C19H16BrN5O3S2/c1-30(27,28)25-13-4-2-3-11(5-13)6-17(26)24-19-23-16(10-29-19)15-9-22-18-14(15)7-12(20)8-21-18/h2-5,7-10,25H,6H2,1H3,(H,21,22)(H,23,24,26)
InChIKeyIMFROXSZXWNETH-UHFFFAOYSA-N
MW506.41 g/mol
LogP4.00
Rot. Bonds6

About N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide

N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide (PubChem CID 11677808) has the molecular formula C19H16BrN5O3S2 and a molecular weight of 506.41 g/mol. Its IUPAC name is N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide
PubChem CID11677808
Molecular FormulaC19H16BrN5O3S2
Molecular Weight506.41 g/mol
Exact Mass504.99
IUPAC NameN-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide
SMILESCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncc(Br)cc34)cs2)c1
InChIInChI=1S/C19H16BrN5O3S2/c1-30(27,28)25-13-4-2-3-11(5-13)6-17(26)24-19-23-16(10-29-19)15-9-22-18-14(15)7-12(20)8-21-18/h2-5,7-10,25H,6H2,1H3,(H,21,22)(H,23,24,26)
InChIKeyIMFROXSZXWNETH-UHFFFAOYSA-N
XLogP4.00
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(Methylsulfonylamino)phenyl]-~{n}-[4-(1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl)-1,3-Thiazol-2-Yl]ethanamide
CID 11690457
2-[3-(ethylsulfonylamino)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 57633096
2-Phenyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-thiazol-2-yl]-acetamide
CID 11515518
2-[3-(propylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 11525337
2-[3-(propan-2-ylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 11525338
2-[3-(methanesulfonamido)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetamide
CID 11539162
2-[3-(ethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 11561279
N-[4-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide
CID 11583120
2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 11605242
2-(3-cyanophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 11639062
N-[4-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide
CID 57632998
2-[3-(butylsulfonylamino)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 57633016

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide?
The IUPAC name of N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide (CID 11677808) is N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide.
What is the SMILES notation for N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide?
The canonical SMILES for N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide is CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncc(Br)cc34)cs2)c1.
What is the InChIKey of N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide?
The InChIKey is IMFROXSZXWNETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O3S2/c1-30(27,28)25-13-4-2-3-11(5-13)6-17(26)24-19-23-16(10-29-19)15-9-22-18-14(15)7-12(20)8-21-18/h2-5,7-10,25H,6H2,1H3,(H,21,22)(H,23,24,26).
What are the key properties of N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide?
N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide has a molecular weight of 506.41 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-2-[3-(methanesulfonamido)phenyl]acetamide is sourced from PubChem (CID 11677808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).