1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone

C21H28N4OS — CID 58430637

IUPAC1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1nnc(N2CCC(N3CCCCC3C)CC2)s1
InChIInChI=1S/C21H28N4OS/c1-15-7-5-6-12-25(15)17-10-13-24(14-11-17)21-23-22-20(27-21)19-9-4-3-8-18(19)16(2)26/h3-4,8-9,15,17H,5-7,10-14H2,1-2H3
InChIKeyZEWXFJYUILWLQP-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.25
Rot. Bonds4

About 1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone

1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone (PubChem CID 58430637) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone
PubChem CID58430637
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1nnc(N2CCC(N3CCCCC3C)CC2)s1
InChIInChI=1S/C21H28N4OS/c1-15-7-5-6-12-25(15)17-10-13-24(14-11-17)21-23-22-20(27-21)19-9-4-3-8-18(19)16(2)26/h3-4,8-9,15,17H,5-7,10-14H2,1-2H3
InChIKeyZEWXFJYUILWLQP-UHFFFAOYSA-N
XLogP4.25
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone (CID 58430637) is 1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1nnc(N2CCC(N3CCCCC3C)CC2)s1.
What is the InChIKey of 1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
The InChIKey is ZEWXFJYUILWLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-15-7-5-6-12-25(15)17-10-13-24(14-11-17)21-23-22-20(27-21)19-9-4-3-8-18(19)16(2)26/h3-4,8-9,15,17H,5-7,10-14H2,1-2H3.
What are the key properties of 1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone has a molecular weight of 384.55 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[4-(2-methylpiperidin-1-yl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone is sourced from PubChem (CID 58430637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).