[2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

C21H22FN5OS — CID 53199945

IUPAC[2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3sc(Nc4ccc(F)cn4)nc3C)CC2)c1
InChIInChI=1S/C21H22FN5OS/c1-14-4-3-5-17(12-14)26-8-10-27(11-9-26)20(28)19-15(2)24-21(29-19)25-18-7-6-16(22)13-23-18/h3-7,12-13H,8-11H2,1-2H3,(H,23,24,25)
InChIKeySOYSZVXWIIBARJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.00
Rot. Bonds4

About [2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

[2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 53199945) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is [2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID53199945
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name[2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3sc(Nc4ccc(F)cn4)nc3C)CC2)c1
InChIInChI=1S/C21H22FN5OS/c1-14-4-3-5-17(12-14)26-8-10-27(11-9-26)20(28)19-15(2)24-21(29-19)25-18-7-6-16(22)13-23-18/h3-7,12-13H,8-11H2,1-2H3,(H,23,24,25)
InChIKeySOYSZVXWIIBARJ-UHFFFAOYSA-N
XLogP4.00
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 53199945) is [2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3sc(Nc4ccc(F)cn4)nc3C)CC2)c1.
What is the InChIKey of [2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is SOYSZVXWIIBARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-14-4-3-5-17(12-14)26-8-10-27(11-9-26)20(28)19-15(2)24-21(29-19)25-18-7-6-16(22)13-23-18/h3-7,12-13H,8-11H2,1-2H3,(H,23,24,25).
What are the key properties of [2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
[2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 411.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53199945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).