1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone

C21H23N5OS — CID 24831307

IUPAC1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnc(Nc3cc(N4CCN(C)CC4)ccn3)s2)cc1
InChIInChI=1S/C21H23N5OS/c1-15(27)16-3-5-17(6-4-16)19-14-23-21(28-19)24-20-13-18(7-8-22-20)26-11-9-25(2)10-12-26/h3-8,13-14H,9-12H2,1-2H3,(H,22,23,24)
InChIKeyIZSLDHQKRFJELV-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.90
Rot. Bonds5

About 1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone

1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone (PubChem CID 24831307) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone
PubChem CID24831307
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnc(Nc3cc(N4CCN(C)CC4)ccn3)s2)cc1
InChIInChI=1S/C21H23N5OS/c1-15(27)16-3-5-17(6-4-16)19-14-23-21(28-19)24-20-13-18(7-8-22-20)26-11-9-25(2)10-12-26/h3-8,13-14H,9-12H2,1-2H3,(H,22,23,24)
InChIKeyIZSLDHQKRFJELV-UHFFFAOYSA-N
XLogP3.90
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone (CID 24831307) is 1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone is CC(=O)c1ccc(-c2cnc(Nc3cc(N4CCN(C)CC4)ccn3)s2)cc1.
What is the InChIKey of 1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone?
The InChIKey is IZSLDHQKRFJELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-15(27)16-3-5-17(6-4-16)19-14-23-21(28-19)24-20-13-18(7-8-22-20)26-11-9-25(2)10-12-26/h3-8,13-14H,9-12H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone?
1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone has a molecular weight of 393.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 24831307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).