2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide

C23H26ClN3OS — CID 18126884

IUPAC2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)CN1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C23H26ClN3OS/c1-3-15-11-12-17(24)16(4-2)22(15)26-21(28)14-27-13-7-9-19(27)23-25-18-8-5-6-10-20(18)29-23/h5-6,8,10-12,19H,3-4,7,9,13-14H2,1-2H3,(H,26,28)
InChIKeyHELYPGHLVQKHFR-UHFFFAOYSA-N
MW428.00 g/mol
LogP5.85
Rot. Bonds6

About 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide (PubChem CID 18126884) has the molecular formula C23H26ClN3OS and a molecular weight of 428.00 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide
PubChem CID18126884
Molecular FormulaC23H26ClN3OS
Molecular Weight428.00 g/mol
Exact Mass427.15
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)CN1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C23H26ClN3OS/c1-3-15-11-12-17(24)16(4-2)22(15)26-21(28)14-27-13-7-9-19(27)23-25-18-8-5-6-10-20(18)29-23/h5-6,8,10-12,19H,3-4,7,9,13-14H2,1-2H3,(H,26,28)
InChIKeyHELYPGHLVQKHFR-UHFFFAOYSA-N
XLogP5.85
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 9033327
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 17401356
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 40753101
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9033284
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9033277
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 9032769
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide
CID 9033379
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 4824746
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 9135061
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 41216487
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide (CID 18126884) is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide is CCc1ccc(Cl)c(CC)c1NC(=O)CN1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide?
The InChIKey is HELYPGHLVQKHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3OS/c1-3-15-11-12-17(24)16(4-2)22(15)26-21(28)14-27-13-7-9-19(27)23-25-18-8-5-6-10-20(18)29-23/h5-6,8,10-12,19H,3-4,7,9,13-14H2,1-2H3,(H,26,28).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide?
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide has a molecular weight of 428.00 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide is sourced from PubChem (CID 18126884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).