1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

C23H26N4OS2 — CID 163756784

IUPAC1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2csc(Nc3cc(Sc4c(C)cccc4C)ccn3)n2)CC1
InChIInChI=1S/C23H26N4OS2/c1-15-5-4-6-16(2)22(15)30-19-7-10-24-21(13-19)26-23-25-20(14-29-23)18-8-11-27(12-9-18)17(3)28/h4-7,10,13-14,18H,8-9,11-12H2,1-3H3,(H,24,25,26)
InChIKeyLUTIHQFHWCCIQV-UHFFFAOYSA-N
MW438.62 g/mol
LogP5.78
Rot. Bonds5

About 1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 163756784) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
PubChem CID163756784
Molecular FormulaC23H26N4OS2
Molecular Weight438.62 g/mol
Exact Mass438.15
IUPAC Name1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2csc(Nc3cc(Sc4c(C)cccc4C)ccn3)n2)CC1
InChIInChI=1S/C23H26N4OS2/c1-15-5-4-6-16(2)22(15)30-19-7-10-24-21(13-19)26-23-25-20(14-29-23)18-8-11-27(12-9-18)17(3)28/h4-7,10,13-14,18H,8-9,11-12H2,1-3H3,(H,24,25,26)
InChIKeyLUTIHQFHWCCIQV-UHFFFAOYSA-N
XLogP5.78
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (CID 163756784) is 1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2csc(Nc3cc(Sc4c(C)cccc4C)ccn3)n2)CC1.
What is the InChIKey of 1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The InChIKey is LUTIHQFHWCCIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-15-5-4-6-16(2)22(15)30-19-7-10-24-21(13-19)26-23-25-20(14-29-23)18-8-11-27(12-9-18)17(3)28/h4-7,10,13-14,18H,8-9,11-12H2,1-3H3,(H,24,25,26).
What are the key properties of 1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 438.62 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-(2,6-dimethylphenyl)sulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 163756784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).