2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide

C20H25ClN4O2S — CID 55540501

IUPAC2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CN1CCC(c2nc3cc(Cl)ccc3s2)CC1)NCC(=O)N1CCCC1
InChIInChI=1S/C20H25ClN4O2S/c21-15-3-4-17-16(11-15)23-20(28-17)14-5-9-24(10-6-14)13-18(26)22-12-19(27)25-7-1-2-8-25/h3-4,11,14H,1-2,5-10,12-13H2,(H,22,26)
InChIKeyMESSQHNECVXVEX-UHFFFAOYSA-N
MW420.97 g/mol
LogP2.87
Rot. Bonds5

About 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide

2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 55540501) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
PubChem CID55540501
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CN1CCC(c2nc3cc(Cl)ccc3s2)CC1)NCC(=O)N1CCCC1
InChIInChI=1S/C20H25ClN4O2S/c21-15-3-4-17-16(11-15)23-20(28-17)14-5-9-24(10-6-14)13-18(26)22-12-19(27)25-7-1-2-8-25/h3-4,11,14H,1-2,5-10,12-13H2,(H,22,26)
InChIKeyMESSQHNECVXVEX-UHFFFAOYSA-N
XLogP2.87
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide
CID 41419981
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 46564193
N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide
CID 41419993
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
4-(5-chloro-1,3-benzothiazol-2-yl)-N-(dicyclopropylmethyl)piperidine-1-carboxamide
CID 78856371
1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile
CID 51111339
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one
CID 126810807
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 17473917
3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 34890128
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide
CID 31480507
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55557094

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide (CID 55540501) is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide is O=C(CN1CCC(c2nc3cc(Cl)ccc3s2)CC1)NCC(=O)N1CCCC1.
What is the InChIKey of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is MESSQHNECVXVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c21-15-3-4-17-16(11-15)23-20(28-17)14-5-9-24(10-6-14)13-18(26)22-12-19(27)25-7-1-2-8-25/h3-4,11,14H,1-2,5-10,12-13H2,(H,22,26).
What are the key properties of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide?
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 420.97 g/mol, XLogP of 2.87, 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-oxo-2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 55540501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).