1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone

C19H23N5OS — CID 66748758

IUPAC1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cn3nc(NCC4CCN(C)CC4)sc3n2)c1
InChIInChI=1S/C19H23N5OS/c1-13(25)15-4-3-5-16(10-15)17-12-24-19(21-17)26-18(22-24)20-11-14-6-8-23(2)9-7-14/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,20,22)
InChIKeyDSFDWDUBACEURQ-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.41
Rot. Bonds5

About 1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone

1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone (PubChem CID 66748758) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone
PubChem CID66748758
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cn3nc(NCC4CCN(C)CC4)sc3n2)c1
InChIInChI=1S/C19H23N5OS/c1-13(25)15-4-3-5-16(10-15)17-12-24-19(21-17)26-18(22-24)20-11-14-6-8-23(2)9-7-14/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,20,22)
InChIKeyDSFDWDUBACEURQ-UHFFFAOYSA-N
XLogP3.41
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone (CID 66748758) is 1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone is CC(=O)c1cccc(-c2cn3nc(NCC4CCN(C)CC4)sc3n2)c1.
What is the InChIKey of 1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone?
The InChIKey is DSFDWDUBACEURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-13(25)15-4-3-5-16(10-15)17-12-24-19(21-17)26-18(22-24)20-11-14-6-8-23(2)9-7-14/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,20,22).
What are the key properties of 1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone?
1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone has a molecular weight of 369.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone is sourced from PubChem (CID 66748758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).