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

C19H20N6O3S2 — CID 143370836

IUPAC5-[2-[[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid
SMILESCS(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)O)c4)s3)c2)CC1
InChIInChI=1S/C19H20N6O3S2/c1-30(28)25-6-4-24(5-7-25)15-2-3-21-17(9-15)23-19-22-12-16(29-19)13-8-14(18(26)27)11-20-10-13/h2-3,8-12H,4-7H2,1H3,(H,26,27)(H,21,22,23)
InChIKeyFCZLJPNLEGHXJZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.46
Rot. Bonds6

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

5-[2-[[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid (PubChem CID 143370836) has the molecular formula C19H20N6O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-[2-[[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid
PubChem CID143370836
Molecular FormulaC19H20N6O3S2
Molecular Weight444.54 g/mol
Exact Mass444.10
IUPAC Name5-[2-[[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid
SMILESCS(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)O)c4)s3)c2)CC1
InChIInChI=1S/C19H20N6O3S2/c1-30(28)25-6-4-24(5-7-25)15-2-3-21-17(9-15)23-19-22-12-16(29-19)13-8-14(18(26)27)11-20-10-13/h2-3,8-12H,4-7H2,1H3,(H,26,27)(H,21,22,23)
InChIKeyFCZLJPNLEGHXJZ-UHFFFAOYSA-N
XLogP2.46
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid (CID 143370836) is 5-[2-[[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid is CS(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)O)c4)s3)c2)CC1.
What is the InChIKey of 5-[2-[[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
The InChIKey is FCZLJPNLEGHXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S2/c1-30(28)25-6-4-24(5-7-25)15-2-3-21-17(9-15)23-19-22-12-16(29-19)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-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid?
5-[2-[[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid has a molecular weight of 444.54 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 143370836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).