1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one

C23H27N5OS — CID 118072076

IUPAC1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one
SMILESCCSc1nn(-c2ccccc2)c2cc(C3CNCCC3N3CCNC3=O)ccc12
InChIInChI=1S/C23H27N5OS/c1-2-30-22-18-9-8-16(14-21(18)28(26-22)17-6-4-3-5-7-17)19-15-24-11-10-20(19)27-13-12-25-23(27)29/h3-9,14,19-20,24H,2,10-13,15H2,1H3,(H,25,29)
InChIKeyVGUVNYWDPZNTRG-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.61
Rot. Bonds5

About 1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one

1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one (PubChem CID 118072076) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one
PubChem CID118072076
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one
SMILESCCSc1nn(-c2ccccc2)c2cc(C3CNCCC3N3CCNC3=O)ccc12
InChIInChI=1S/C23H27N5OS/c1-2-30-22-18-9-8-16(14-21(18)28(26-22)17-6-4-3-5-7-17)19-15-24-11-10-20(19)27-13-12-25-23(27)29/h3-9,14,19-20,24H,2,10-13,15H2,1H3,(H,25,29)
InChIKeyVGUVNYWDPZNTRG-UHFFFAOYSA-N
XLogP3.61
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one?
The IUPAC name of 1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one (CID 118072076) is 1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one.
What is the SMILES notation for 1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one?
The canonical SMILES for 1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one is CCSc1nn(-c2ccccc2)c2cc(C3CNCCC3N3CCNC3=O)ccc12.
What is the InChIKey of 1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one?
The InChIKey is VGUVNYWDPZNTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-2-30-22-18-9-8-16(14-21(18)28(26-22)17-6-4-3-5-7-17)19-15-24-11-10-20(19)27-13-12-25-23(27)29/h3-9,14,19-20,24H,2,10-13,15H2,1H3,(H,25,29).
What are the key properties of 1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one?
1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one has a molecular weight of 421.57 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethylsulfanyl-1-phenylindazol-6-yl)piperidin-4-yl]imidazolidin-2-one is sourced from PubChem (CID 118072076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).