1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one

C19H22N4OS — CID 118775576

IUPAC1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(c2nsc3ccccc23)CC1)n1cccc1
InChIInChI=1S/C19H22N4OS/c1-19(2,23-9-5-6-10-23)18(24)22-13-11-21(12-14-22)17-15-7-3-4-8-16(15)25-20-17/h3-10H,11-14H2,1-2H3
InChIKeyZURDQHTXUQQXLW-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.18
Rot. Bonds3

About 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one

1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one (PubChem CID 118775576) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one
PubChem CID118775576
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(c2nsc3ccccc23)CC1)n1cccc1
InChIInChI=1S/C19H22N4OS/c1-19(2,23-9-5-6-10-23)18(24)22-13-11-21(12-14-22)17-15-7-3-4-8-16(15)25-20-17/h3-10H,11-14H2,1-2H3
InChIKeyZURDQHTXUQQXLW-UHFFFAOYSA-N
XLogP3.18
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one?
The IUPAC name of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one (CID 118775576) is 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one?
The canonical SMILES for 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one is CC(C)(C(=O)N1CCN(c2nsc3ccccc23)CC1)n1cccc1.
What is the InChIKey of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one?
The InChIKey is ZURDQHTXUQQXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-19(2,23-9-5-6-10-23)18(24)22-13-11-21(12-14-22)17-15-7-3-4-8-16(15)25-20-17/h3-10H,11-14H2,1-2H3.
What are the key properties of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one?
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one has a molecular weight of 354.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 118775576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).