1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone

C22H26N4O2S — CID 9390276

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c1C
InChIInChI=1S/C22H26N4O2S/c1-14-21(16(3)27)15(2)23-22(14)18(28)12-25-8-10-26(11-9-25)13-20-24-17-6-4-5-7-19(17)29-20/h4-7,23H,8-13H2,1-3H3
InChIKeyFAOAJPWDHJORMB-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.44
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 9390276) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID9390276
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c1C
InChIInChI=1S/C22H26N4O2S/c1-14-21(16(3)27)15(2)23-22(14)18(28)12-25-8-10-26(11-9-25)13-20-24-17-6-4-5-7-19(17)29-20/h4-7,23H,8-13H2,1-3H3
InChIKeyFAOAJPWDHJORMB-UHFFFAOYSA-N
XLogP3.44
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone (CID 9390276) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is FAOAJPWDHJORMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14-21(16(3)27)15(2)23-22(14)18(28)12-25-8-10-26(11-9-25)13-20-24-17-6-4-5-7-19(17)29-20/h4-7,23H,8-13H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 410.54 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 9390276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).