(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one

C23H24N4OS — CID 8693613

IUPAC(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@H](C(=O)c1c[nH]c2ccccc12)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H24N4OS/c1-16(23(28)18-14-24-19-7-3-2-6-17(18)19)27-12-10-26(11-13-27)15-22-25-20-8-4-5-9-21(20)29-22/h2-9,14,16,24H,10-13,15H2,1H3/t16-/m1/s1
InChIKeyKQAAZQAXMILFLQ-MRXNPFEDSA-N
MW404.54 g/mol
LogP4.17
Rot. Bonds5

About (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one

(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 8693613) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
PubChem CID8693613
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
SMILESC[C@H](C(=O)c1c[nH]c2ccccc12)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H24N4OS/c1-16(23(28)18-14-24-19-7-3-2-6-17(18)19)27-12-10-26(11-13-27)15-22-25-20-8-4-5-9-21(20)29-22/h2-9,14,16,24H,10-13,15H2,1H3/t16-/m1/s1
InChIKeyKQAAZQAXMILFLQ-MRXNPFEDSA-N
XLogP4.17
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 99802307
2-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 51281818
(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482222
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693612
1-(1H-indol-3-yl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 3539661
1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 56792883
(2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide
CID 9390965
(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9390358
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
(2R)-2-(4-benzoylpiperazin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 8597001
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9318484

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one (CID 8693613) is (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one is C[C@H](C(=O)c1c[nH]c2ccccc12)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is KQAAZQAXMILFLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-16(23(28)18-14-24-19-7-3-2-6-17(18)19)27-12-10-26(11-13-27)15-22-25-20-8-4-5-9-21(20)29-22/h2-9,14,16,24H,10-13,15H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 404.54 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 8693613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).