2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide

C26H32N4O2S — CID 55406123

IUPAC2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)CC1
InChIInChI=1S/C26H32N4O2S/c1-3-13-27-23(31)19-29-14-16-30(17-15-29)25(32)26(2,20-9-5-4-6-10-20)18-24-28-21-11-7-8-12-22(21)33-24/h4-12H,3,13-19H2,1-2H3,(H,27,31)
InChIKeyHXGHGHRJLAPVMD-UHFFFAOYSA-N
MW464.64 g/mol
LogP3.47
Rot. Bonds8

About 2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide

2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide (PubChem CID 55406123) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide
PubChem CID55406123
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)CC1
InChIInChI=1S/C26H32N4O2S/c1-3-13-27-23(31)19-29-14-16-30(17-15-29)25(32)26(2,20-9-5-4-6-10-20)18-24-28-21-11-7-8-12-22(21)33-24/h4-12H,3,13-19H2,1-2H3,(H,27,31)
InChIKeyHXGHGHRJLAPVMD-UHFFFAOYSA-N
XLogP3.47
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 55592805
(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 32890787
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pentylacetamide
CID 8693755
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 119540157
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide
CID 24612699
2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 38873494
2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide
CID 55372592
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 86922297
tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate
CID 60560756
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide (CID 55406123) is 2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCN(C(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide?
The InChIKey is HXGHGHRJLAPVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-3-13-27-23(31)19-29-14-16-30(17-15-29)25(32)26(2,20-9-5-4-6-10-20)18-24-28-21-11-7-8-12-22(21)33-24/h4-12H,3,13-19H2,1-2H3,(H,27,31).
What are the key properties of 2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide?
2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide has a molecular weight of 464.64 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]piperazin-1-yl]-N-propylacetamide is sourced from PubChem (CID 55406123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).