2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C22H23ClN3O3S+ — CID 6985910

IUPAC2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)C[NH+]3CCC(C(=O)c4ccc(Cl)cc4)CC3)sc2c1
InChIInChI=1S/C22H22ClN3O3S/c1-29-17-6-7-18-19(12-17)30-22(24-18)25-20(27)13-26-10-8-15(9-11-26)21(28)14-2-4-16(23)5-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,24,25,27)/p+1
InChIKeySAXHKRDCSNSLIX-UHFFFAOYSA-O
MW444.96 g/mol
LogP3.07
Rot. Bonds6

About 2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 6985910) has the molecular formula C22H23ClN3O3S+ and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID6985910
Molecular FormulaC22H23ClN3O3S+
Molecular Weight444.96 g/mol
Exact Mass444.11
IUPAC Name2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)C[NH+]3CCC(C(=O)c4ccc(Cl)cc4)CC3)sc2c1
InChIInChI=1S/C22H22ClN3O3S/c1-29-17-6-7-18-19(12-17)30-22(24-18)25-20(27)13-26-10-8-15(9-11-26)21(28)14-2-4-16(23)5-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,24,25,27)/p+1
InChIKeySAXHKRDCSNSLIX-UHFFFAOYSA-O
XLogP3.07
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide with MolForge

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Related Compounds

2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592
1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 7647920
1-(4-chlorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 17119260
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
2-(3,4-dichlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2596997
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-piperidin-1-ium-1-ylacetamide
CID 7992190
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-4-methylbenzamide
CID 17479319
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 23790802
2-(2-chloro-6-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2085098

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 6985910) is 2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)C[NH+]3CCC(C(=O)c4ccc(Cl)cc4)CC3)sc2c1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is SAXHKRDCSNSLIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22ClN3O3S/c1-29-17-6-7-18-19(12-17)30-22(24-18)25-20(27)13-26-10-8-15(9-11-26)21(28)14-2-4-16(23)5-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,24,25,27)/p+1.
What are the key properties of 2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 444.96 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 6985910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).