5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid

C19H20N6O4S2 — CID 15979865

IUPAC5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)O)c4)s3)c2)CC1
InChIInChI=1S/C19H20N6O4S2/c1-31(28,29)25-6-4-24(5-7-25)15-2-3-21-17(9-15)23-19-22-12-16(30-19)13-8-14(18(26)27)11-20-10-13/h2-3,8-12H,4-7H2,1H3,(H,26,27)(H,21,22,23)
InChIKeyNIOWTGGRVDBXDC-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.12
Rot. Bonds6

About 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid

5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid (PubChem CID 15979865) has the molecular formula C19H20N6O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid
PubChem CID15979865
Molecular FormulaC19H20N6O4S2
Molecular Weight460.54 g/mol
Exact Mass460.10
IUPAC Name5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)O)c4)s3)c2)CC1
InChIInChI=1S/C19H20N6O4S2/c1-31(28,29)25-6-4-24(5-7-25)15-2-3-21-17(9-15)23-19-22-12-16(30-19)13-8-14(18(26)27)11-20-10-13/h2-3,8-12H,4-7H2,1H3,(H,26,27)(H,21,22,23)
InChIKeyNIOWTGGRVDBXDC-UHFFFAOYSA-N
XLogP2.12
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid (CID 15979865) is 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid is CS(=O)(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)O)c4)s3)c2)CC1.
What is the InChIKey of 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
The InChIKey is NIOWTGGRVDBXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S2/c1-31(28,29)25-6-4-24(5-7-25)15-2-3-21-17(9-15)23-19-22-12-16(30-19)13-8-14(18(26)27)11-20-10-13/h2-3,8-12H,4-7H2,1H3,(H,26,27)(H,21,22,23).
What are the key properties of 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid has a molecular weight of 460.54 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 15979865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).