2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide

C21H22ClN3OS2 — CID 10873705

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3OS2/c22-16-7-5-15(6-8-16)13-25-11-9-17(10-12-25)23-20(26)14-27-21-24-18-3-1-2-4-19(18)28-21/h1-8,17H,9-14H2,(H,23,26)
InChIKeyCDBSOQNHMUTLEM-UHFFFAOYSA-N
MW432.01 g/mol
LogP4.82
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 10873705) has the molecular formula C21H22ClN3OS2 and a molecular weight of 432.01 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide
PubChem CID10873705
Molecular FormulaC21H22ClN3OS2
Molecular Weight432.01 g/mol
Exact Mass431.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3OS2/c22-16-7-5-15(6-8-16)13-25-11-9-17(10-12-25)23-20(26)14-27-21-24-18-3-1-2-4-19(18)28-21/h1-8,17H,9-14H2,(H,23,26)
InChIKeyCDBSOQNHMUTLEM-UHFFFAOYSA-N
XLogP4.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.01
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-Amino-1,3-benzothiazol-2-yl)sulfanyl]-N-{1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl}acetamide
CID 9913085
N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 25188507
N-(3-(benzo[d]thiazol-2-yl)-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide hydrochloride
CID 16195022
N-[4-(1,3-benzothiazol-2-yl)benzyl]acetamide
CID 851565
APE1 Inhibitor III
CID 3581333
2-(Benzothiazol-2-ylsulfanyl)-N-(1-benzyl-piperidin-3-ylmethyl)-acetamide
CID 9979012
2-(Benzothiazol-2-ylsulfanyl)-N-(1-benzyl-piperidin-4-yl)-acetamide
CID 10000888
2-(Benzothiazol-2-ylsulfanyl)-N-[1-(3-chloro-benzyl)-piperidin-4-yl]-acetamide
CID 10928173
2-(Benzothiazol-2-ylsulfanyl)-N-[1-(3,4-dichloro-benzyl)-piperidin-4-yl]-acetamide
CID 11037958
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
CID 24758298
2-(Benzothiazol-2-ylsulfanyl)-N-(1-cyclohexylmethyl-piperidin-3-ylmethyl)-acetamide
CID 44273640
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 3119640

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide (CID 10873705) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide is O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide?
The InChIKey is CDBSOQNHMUTLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS2/c22-16-7-5-15(6-8-16)13-25-11-9-17(10-12-25)23-20(26)14-27-21-24-18-3-1-2-4-19(18)28-21/h1-8,17H,9-14H2,(H,23,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 432.01 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 10873705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).