1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone

C21H23N3OS — CID 14032651

IUPAC1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone
SMILESCSc1ccc2c(C3CCN(C(C)=O)CC3)nn(-c3ccccc3)c2c1
InChIInChI=1S/C21H23N3OS/c1-15(25)23-12-10-16(11-13-23)21-19-9-8-18(26-2)14-20(19)24(22-21)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3
InChIKeyWVMQYBBDDPWEDH-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.47
Rot. Bonds3

About 1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone

1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 14032651) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone
PubChem CID14032651
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone
SMILESCSc1ccc2c(C3CCN(C(C)=O)CC3)nn(-c3ccccc3)c2c1
InChIInChI=1S/C21H23N3OS/c1-15(25)23-12-10-16(11-13-23)21-19-9-8-18(26-2)14-20(19)24(22-21)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3
InChIKeyWVMQYBBDDPWEDH-UHFFFAOYSA-N
XLogP4.47
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone (CID 14032651) is 1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone is CSc1ccc2c(C3CCN(C(C)=O)CC3)nn(-c3ccccc3)c2c1.
What is the InChIKey of 1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is WVMQYBBDDPWEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-15(25)23-12-10-16(11-13-23)21-19-9-8-18(26-2)14-20(19)24(22-21)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3.
What are the key properties of 1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone?
1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 365.50 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methylsulfanyl-1-phenylindazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 14032651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).