2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide

C22H24N4O2S — CID 9266073

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1C
InChIInChI=1S/C22H24N4O2S/c1-14-9-10-16(12-15(14)2)23-22(28)25-20(27)13-26-11-5-7-18(26)21-24-17-6-3-4-8-19(17)29-21/h3-4,6,8-10,12,18H,5,7,11,13H2,1-2H3,(H2,23,25,27,28)/t18-/m0/s1
InChIKeyYBANRRSMWKQYEJ-SFHVURJKSA-N
MW408.53 g/mol
LogP4.40
Rot. Bonds4

About 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide (PubChem CID 9266073) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
PubChem CID9266073
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1C
InChIInChI=1S/C22H24N4O2S/c1-14-9-10-16(12-15(14)2)23-22(28)25-20(27)13-26-11-5-7-18(26)21-24-17-6-3-4-8-19(17)29-21/h3-4,6,8-10,12,18H,5,7,11,13H2,1-2H3,(H2,23,25,27,28)/t18-/m0/s1
InChIKeyYBANRRSMWKQYEJ-SFHVURJKSA-N
XLogP4.40
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4824723
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9134972
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 40939911
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 9033622
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9135558
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9033277
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9033284
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9388719
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 9135486
4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 9033514
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide (CID 9266073) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide is Cc1ccc(NC(=O)NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1C.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
The InChIKey is YBANRRSMWKQYEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-9-10-16(12-15(14)2)23-22(28)25-20(27)13-26-11-5-7-18(26)21-24-17-6-3-4-8-19(17)29-21/h3-4,6,8-10,12,18H,5,7,11,13H2,1-2H3,(H2,23,25,27,28)/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide has a molecular weight of 408.53 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide is sourced from PubChem (CID 9266073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).