N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide

C23H25N3O3S — CID 11936986

IUPACN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
SMILESC[C@H](NC(=O)CN1CCCC[C@@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O3S/c1-15(16-9-10-19-20(12-16)29-14-28-19)24-22(27)13-26-11-5-4-7-18(26)23-25-17-6-2-3-8-21(17)30-23/h2-3,6,8-10,12,15,18H,4-5,7,11,13-14H2,1H3,(H,24,27)/t15-,18+/m0/s1
InChIKeyNTVXCWQEDWERLV-MAUKXSAKSA-N
MW423.54 g/mol
LogP4.43
Rot. Bonds5

About N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide (PubChem CID 11936986) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
PubChem CID11936986
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
SMILESC[C@H](NC(=O)CN1CCCC[C@@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O3S/c1-15(16-9-10-19-20(12-16)29-14-28-19)24-22(27)13-26-11-5-4-7-18(26)23-25-17-6-2-3-8-21(17)30-23/h2-3,6,8-10,12,15,18H,4-5,7,11,13-14H2,1H3,(H,24,27)/t15-,18+/m0/s1
InChIKeyNTVXCWQEDWERLV-MAUKXSAKSA-N
XLogP4.43
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 41203572
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9135630
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide
CID 17453043
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9135477
1,3-benzodioxol-5-yl-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 41183194
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560626
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9135558
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 9135486
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9135223

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide (CID 11936986) is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide is C[C@H](NC(=O)CN1CCCC[C@@H]1c1nc2ccccc2s1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide?
The InChIKey is NTVXCWQEDWERLV-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15(16-9-10-19-20(12-16)29-14-28-19)24-22(27)13-26-11-5-4-7-18(26)23-25-17-6-2-3-8-21(17)30-23/h2-3,6,8-10,12,15,18H,4-5,7,11,13-14H2,1H3,(H,24,27)/t15-,18+/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide?
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide has a molecular weight of 423.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 11936986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).