N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide

C24H32N3OS+ — CID 9388726

IUPACN-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31N3OS/c28-22(26-24-11-16-8-17(12-24)10-18(9-16)13-24)15-27-7-3-4-19(14-27)23-25-20-5-1-2-6-21(20)29-23/h1-2,5-6,16-19H,3-4,7-15H2,(H,26,28)/p+1/t16?,17?,18?,19-,24?/m0/s1
InChIKeyONGFWRMAXHHIJS-PQLNIDLTSA-O
MW410.61 g/mol
LogP3.14
Rot. Bonds4

About N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide

N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide (PubChem CID 9388726) has the molecular formula C24H32N3OS+ and a molecular weight of 410.61 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
PubChem CID9388726
Molecular FormulaC24H32N3OS+
Molecular Weight410.61 g/mol
Exact Mass410.23
IUPAC NameN-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31N3OS/c28-22(26-24-11-16-8-17(12-24)10-18(9-16)13-24)15-27-7-3-4-19(14-27)23-25-20-5-1-2-6-21(20)29-23/h1-2,5-6,16-19H,3-4,7-15H2,(H,26,28)/p+1/t16?,17?,18?,19-,24?/m0/s1
InChIKeyONGFWRMAXHHIJS-PQLNIDLTSA-O
XLogP3.14
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388192
methyl 2-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9389168
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1-ethylpiperidin-1-ium-4-yl)acetamide
CID 8679886
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8680323
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9389566
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9388570
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9389151
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9388771
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8680105
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 8651455
methyl 5-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9388182
N-(1-adamantyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 24679536

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide (CID 9388726) is N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCC[C@H](c2nc3ccccc3s2)C1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide?
The InChIKey is ONGFWRMAXHHIJS-PQLNIDLTSA-O. The full InChI is InChI=1S/C24H31N3OS/c28-22(26-24-11-16-8-17(12-24)10-18(9-16)13-24)15-27-7-3-4-19(14-27)23-25-20-5-1-2-6-21(20)29-23/h1-2,5-6,16-19H,3-4,7-15H2,(H,26,28)/p+1/t16?,17?,18?,19-,24?/m0/s1.
What are the key properties of N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide?
N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide has a molecular weight of 410.61 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9388726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).