2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide

C22H21N5O4S2 — CID 11605456

IUPAC2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIInChI=1S/C22H21N5O4S2/c28-20(12-15-3-1-4-16(11-15)33(29,30)27-7-9-31-10-8-27)26-22-25-19(14-32-22)18-13-24-21-17(18)5-2-6-23-21/h1-6,11,13-14H,7-10,12H2,(H,23,24)(H,25,26,28)
InChIKeySMKQHJSPNOWGKF-UHFFFAOYSA-N
MW483.58 g/mol
LogP2.89
Rot. Bonds6

About 2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide

2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 11605456) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
PubChem CID11605456
Molecular FormulaC22H21N5O4S2
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC Name2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIInChI=1S/C22H21N5O4S2/c28-20(12-15-3-1-4-16(11-15)33(29,30)27-7-9-31-10-8-27)26-22-25-19(14-32-22)18-13-24-21-17(18)5-2-6-23-21/h1-6,11,13-14H,7-10,12H2,(H,23,24)(H,25,26,28)
InChIKeySMKQHJSPNOWGKF-UHFFFAOYSA-N
XLogP2.89
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide (CID 11605456) is 2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide is O=C(Cc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1.
What is the InChIKey of 2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is SMKQHJSPNOWGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c28-20(12-15-3-1-4-16(11-15)33(29,30)27-7-9-31-10-8-27)26-22-25-19(14-32-22)18-13-24-21-17(18)5-2-6-23-21/h1-6,11,13-14H,7-10,12H2,(H,23,24)(H,25,26,28).
What are the key properties of 2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 483.58 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 11605456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).