3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide

C22H22N4O3S2 — CID 86629117

IUPAC3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4csc(NC(=O)CC(C)C)n4)ccnc32)cc1
InChIInChI=1S/C22H22N4O3S2/c1-14(2)12-20(27)25-22-24-19(13-30-22)17-8-10-23-21-18(17)9-11-26(21)31(28,29)16-6-4-15(3)5-7-16/h4-11,13-14H,12H2,1-3H3,(H,24,25,27)
InChIKeyCBTYLFXKIPRIJS-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.69
Rot. Bonds6

About 3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide

3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide (PubChem CID 86629117) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide
PubChem CID86629117
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4csc(NC(=O)CC(C)C)n4)ccnc32)cc1
InChIInChI=1S/C22H22N4O3S2/c1-14(2)12-20(27)25-22-24-19(13-30-22)17-8-10-23-21-18(17)9-11-26(21)31(28,29)16-6-4-15(3)5-7-16/h4-11,13-14H,12H2,1-3H3,(H,24,25,27)
InChIKeyCBTYLFXKIPRIJS-UHFFFAOYSA-N
XLogP4.69
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide (CID 86629117) is 3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide is Cc1ccc(S(=O)(=O)n2ccc3c(-c4csc(NC(=O)CC(C)C)n4)ccnc32)cc1.
What is the InChIKey of 3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide?
The InChIKey is CBTYLFXKIPRIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-14(2)12-20(27)25-22-24-19(13-30-22)17-8-10-23-21-18(17)9-11-26(21)31(28,29)16-6-4-15(3)5-7-16/h4-11,13-14H,12H2,1-3H3,(H,24,25,27).
What are the key properties of 3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide?
3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide has a molecular weight of 454.58 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 86629117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).