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

C26H30N6O3S2 — CID 10209043

IUPAC2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C26H30N6O3S2/c1-19-5-6-20(36-24-17-28-26(37-24)29-22-4-2-3-7-27-22)16-21(19)25(34)32-10-8-30(9-11-32)18-23(33)31-12-14-35-15-13-31/h2-7,16-17H,8-15,18H2,1H3,(H,27,28,29)
InChIKeyXEMLWLXBFYFDGN-UHFFFAOYSA-N
MW538.70 g/mol
LogP3.36
Rot. Bonds7

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

2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 10209043) has the molecular formula C26H30N6O3S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID10209043
Molecular FormulaC26H30N6O3S2
Molecular Weight538.70 g/mol
Exact Mass538.18
IUPAC Name2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C26H30N6O3S2/c1-19-5-6-20(36-24-17-28-26(37-24)29-22-4-2-3-7-27-22)16-21(19)25(34)32-10-8-30(9-11-32)18-23(33)31-12-14-35-15-13-31/h2-7,16-17H,8-15,18H2,1H3,(H,27,28,29)
InChIKeyXEMLWLXBFYFDGN-UHFFFAOYSA-N
XLogP3.36
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 10209043) is 2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone is Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1.
What is the InChIKey of 2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is XEMLWLXBFYFDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S2/c1-19-5-6-20(36-24-17-28-26(37-24)29-22-4-2-3-7-27-22)16-21(19)25(34)32-10-8-30(9-11-32)18-23(33)31-12-14-35-15-13-31/h2-7,16-17H,8-15,18H2,1H3,(H,27,28,29).
What are the key properties of 2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 538.70 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 10209043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).