1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide

C21H20ClN3O2S2 — CID 24569710

IUPAC1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)CSc2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C21H20ClN3O2S2/c22-15-6-7-18-17(12-15)24-21(29-18)28-13-19(26)25-10-8-14(9-11-25)20(27)23-16-4-2-1-3-5-16/h1-7,12,14H,8-11,13H2,(H,23,27)
InChIKeyDVFMIVYUWDQDGG-UHFFFAOYSA-N
MW446.00 g/mol
LogP4.92
Rot. Bonds5

About 1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide

1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 24569710) has the molecular formula C21H20ClN3O2S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is 1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide
PubChem CID24569710
Molecular FormulaC21H20ClN3O2S2
Molecular Weight446.00 g/mol
Exact Mass445.07
IUPAC Name1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)CSc2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C21H20ClN3O2S2/c22-15-6-7-18-17(12-15)24-21(29-18)28-13-19(26)25-10-8-14(9-11-25)20(27)23-16-4-2-1-3-5-16/h1-7,12,14H,8-11,13H2,(H,23,27)
InChIKeyDVFMIVYUWDQDGG-UHFFFAOYSA-N
XLogP4.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.00
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 23770086
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2350970
N-phenyl-1-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide
CID 42041834
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2381977
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 5024075
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 4687926
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 5111057
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[7-[[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325039
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 3850892
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 7795978
1-[3-(2-chlorophenyl)propanoyl]-N-phenylpiperidine-4-carboxamide
CID 34081968

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide (CID 24569710) is 1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide is O=C(Nc1ccccc1)C1CCN(C(=O)CSc2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of 1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is DVFMIVYUWDQDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2/c22-15-6-7-18-17(12-15)24-21(29-18)28-13-19(26)25-10-8-14(9-11-25)20(27)23-16-4-2-1-3-5-16/h1-7,12,14H,8-11,13H2,(H,23,27).
What are the key properties of 1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide?
1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 446.00 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 24569710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).