3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one

C24H29N3O3S — CID 112797435

IUPAC3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)c1ccc(CN2CCN(C(=O)C(O)C(O)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H29N3O3S/c1-16(2)18-9-7-17(8-10-18)15-26-11-13-27(14-12-26)24(30)22(29)21(28)23-25-19-5-3-4-6-20(19)31-23/h3-10,16,21-22,28-29H,11-15H2,1-2H3
InChIKeyWASVVNNDRXJZDB-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.16
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 112797435) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID112797435
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)c1ccc(CN2CCN(C(=O)C(O)C(O)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H29N3O3S/c1-16(2)18-9-7-17(8-10-18)15-26-11-13-27(14-12-26)24(30)22(29)21(28)23-25-19-5-3-4-6-20(19)31-23/h3-10,16,21-22,28-29H,11-15H2,1-2H3
InChIKeyWASVVNNDRXJZDB-UHFFFAOYSA-N
XLogP3.16
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 9109587
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one
CID 110014955
(2S,3R)-3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,3-dihydroxypropan-1-one
CID 99641854
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044
methyl 5-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate
CID 38770782
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide
CID 164599593
[3-methyl-1-oxo-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]butan-2-yl]urea
CID 51177681
3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
CID 112797370

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one (CID 112797435) is 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one is CC(C)c1ccc(CN2CCN(C(=O)C(O)C(O)c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is WASVVNNDRXJZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-16(2)18-9-7-17(8-10-18)15-26-11-13-27(14-12-26)24(30)22(29)21(28)23-25-19-5-3-4-6-20(19)31-23/h3-10,16,21-22,28-29H,11-15H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 439.58 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 112797435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).