2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone

C27H29N7O2S2 — CID 66994540

IUPAC2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
SMILESCN(C)CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIInChI=1S/C27H29N7O2S2/c1-33(2)18-24(35)34-14-11-19(12-15-34)25-30-27(38-32-25)31-26-22(36-20-8-4-3-5-9-20)16-21(17-29-26)37-23-10-6-7-13-28-23/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,29,30,31,32)
InChIKeyIRMFOFIIMCDJCM-UHFFFAOYSA-N
MW547.71 g/mol
LogP5.28
Rot. Bonds9

About 2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone

2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 66994540) has the molecular formula C27H29N7O2S2 and a molecular weight of 547.71 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
PubChem CID66994540
Molecular FormulaC27H29N7O2S2
Molecular Weight547.71 g/mol
Exact Mass547.18
IUPAC Name2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
SMILESCN(C)CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIInChI=1S/C27H29N7O2S2/c1-33(2)18-24(35)34-14-11-19(12-15-34)25-30-27(38-32-25)31-26-22(36-20-8-4-3-5-9-20)16-21(17-29-26)37-23-10-6-7-13-28-23/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,29,30,31,32)
InChIKeyIRMFOFIIMCDJCM-UHFFFAOYSA-N
XLogP5.28
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone (CID 66994540) is 2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone is CN(C)CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1.
What is the InChIKey of 2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is IRMFOFIIMCDJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S2/c1-33(2)18-24(35)34-14-11-19(12-15-34)25-30-27(38-32-25)31-26-22(36-20-8-4-3-5-9-20)16-21(17-29-26)37-23-10-6-7-13-28-23/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,29,30,31,32).
What are the key properties of 2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?
2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 547.71 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66994540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).