4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C22H25N3OS2 — CID 112810624

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C22H25N3OS2/c1-24-13-11-18(12-14-24)25(2)21(26)17-9-7-16(8-10-17)15-27-22-23-19-5-3-4-6-20(19)28-22/h3-10,18H,11-15H2,1-2H3
InChIKeyYXXWOECCSHBHAD-UHFFFAOYSA-N
MW411.60 g/mol
LogP4.75
Rot. Bonds5

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 112810624) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID112810624
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C22H25N3OS2/c1-24-13-11-18(12-14-24)25(2)21(26)17-9-7-16(8-10-17)15-27-22-23-19-5-3-4-6-20(19)28-22/h3-10,18H,11-15H2,1-2H3
InChIKeyYXXWOECCSHBHAD-UHFFFAOYSA-N
XLogP4.75
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55837448
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide
CID 60571222
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78800207
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 46456274
4-(chloromethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43333302
2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide
CID 55372592
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944
[(3S)-2-oxooxolan-3-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7679205
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 27759893
2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55369316

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 112810624) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is YXXWOECCSHBHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-24-13-11-18(12-14-24)25(2)21(26)17-9-7-16(8-10-17)15-27-22-23-19-5-3-4-6-20(19)28-22/h3-10,18H,11-15H2,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 411.60 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 112810624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).