1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone

C22H23N5O2S2 — CID 10226065

IUPAC1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1
InChIInChI=1S/C22H23N5O2S2/c1-15-6-7-17(13-18(15)21(29)27-11-9-26(10-12-27)16(2)28)30-20-14-24-22(31-20)25-19-5-3-4-8-23-19/h3-8,13-14H,9-12H2,1-2H3,(H,23,24,25)
InChIKeyQIRHCOZASCMKEL-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.05
Rot. Bonds5

About 1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone

1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 10226065) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
PubChem CID10226065
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC Name1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1
InChIInChI=1S/C22H23N5O2S2/c1-15-6-7-17(13-18(15)21(29)27-11-9-26(10-12-27)16(2)28)30-20-14-24-22(31-20)25-19-5-3-4-8-23-19/h3-8,13-14H,9-12H2,1-2H3,(H,23,24,25)
InChIKeyQIRHCOZASCMKEL-UHFFFAOYSA-N
XLogP4.05
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone (CID 10226065) is 1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1.
What is the InChIKey of 1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is QIRHCOZASCMKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-15-6-7-17(13-18(15)21(29)27-11-9-26(10-12-27)16(2)28)30-20-14-24-22(31-20)25-19-5-3-4-8-23-19/h3-8,13-14H,9-12H2,1-2H3,(H,23,24,25).
What are the key properties of 1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone?
1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 453.59 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 10226065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).