N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide

C25H28N4O4S — CID 25498305

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C25H28N4O4S/c1-17(24-26-18-7-3-6-10-22(18)34-24)27(2)23(30)15-28-11-13-29(14-12-28)25(31)21-16-32-19-8-4-5-9-20(19)33-21/h3-10,17,21H,11-16H2,1-2H3/t17-,21+/m0/s1
InChIKeyCVYSKKFJTCNCEL-LAUBAEHRSA-N
MW480.59 g/mol
LogP2.80
Rot. Bonds5

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 25498305) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide
PubChem CID25498305
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C25H28N4O4S/c1-17(24-26-18-7-3-6-10-22(18)34-24)27(2)23(30)15-28-11-13-29(14-12-28)25(31)21-16-32-19-8-4-5-9-20(19)33-21/h3-10,17,21H,11-16H2,1-2H3/t17-,21+/m0/s1
InChIKeyCVYSKKFJTCNCEL-LAUBAEHRSA-N
XLogP2.80
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41102791
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9206239
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 30637872
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 11931564
[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 25484143
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 8786544
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methylacetamide
CID 41075544
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 42904629
N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
CID 8710993
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9368332
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41249572
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile
CID 2112293

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide (CID 25498305) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is CVYSKKFJTCNCEL-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-17(24-26-18-7-3-6-10-22(18)34-24)27(2)23(30)15-28-11-13-29(14-12-28)25(31)21-16-32-19-8-4-5-9-20(19)33-21/h3-10,17,21H,11-16H2,1-2H3/t17-,21+/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 480.59 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 25498305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).