2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide

C20H25ClN4OS — CID 46564193

IUPAC2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CN1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C20H25ClN4OS/c1-13(2)20(3,12-22)24-18(26)11-25-8-6-14(7-9-25)19-23-16-10-15(21)4-5-17(16)27-19/h4-5,10,13-14H,6-9,11H2,1-3H3,(H,24,26)
InChIKeyXCJPWPGOFSOGLZ-UHFFFAOYSA-N
MW404.97 g/mol
LogP4.18
Rot. Bonds5

About 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide

2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide (PubChem CID 46564193) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
PubChem CID46564193
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CN1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C20H25ClN4OS/c1-13(2)20(3,12-22)24-18(26)11-25-8-6-14(7-9-25)19-23-16-10-15(21)4-5-17(16)27-19/h4-5,10,13-14H,6-9,11H2,1-3H3,(H,24,26)
InChIKeyXCJPWPGOFSOGLZ-UHFFFAOYSA-N
XLogP4.18
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55540501
4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile
CID 51111339
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 17473917
4-(5-chloro-1,3-benzothiazol-2-yl)-N-(dicyclopropylmethyl)piperidine-1-carboxamide
CID 78856371
4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55470957
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
N-(2-cyano-3-methylbutan-2-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 63365075
N-(2-cyano-3-methylbutan-2-yl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 51287537
5-chloro-2-[1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 154758710
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 16576471
N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide
CID 41419993

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide (CID 46564193) is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide is CC(C)C(C)(C#N)NC(=O)CN1CCC(c2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide?
The InChIKey is XCJPWPGOFSOGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS/c1-13(2)20(3,12-22)24-18(26)11-25-8-6-14(7-9-25)19-23-16-10-15(21)4-5-17(16)27-19/h4-5,10,13-14H,6-9,11H2,1-3H3,(H,24,26).
What are the key properties of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide?
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide has a molecular weight of 404.97 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 46564193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).