2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide

C23H26N4O2S — CID 9032769

IUPAC2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CN1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H26N4O2S/c1-15-7-5-8-16(2)22(15)26-20(28)13-24-21(29)14-27-12-6-10-18(27)23-25-17-9-3-4-11-19(17)30-23/h3-5,7-9,11,18H,6,10,12-14H2,1-2H3,(H,24,29)(H,26,28)/t18-/m0/s1
InChIKeyJPDVMOSNOKFXGO-SFHVURJKSA-N
MW422.55 g/mol
LogP3.80
Rot. Bonds6

About 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide

2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 9032769) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
PubChem CID9032769
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CN1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H26N4O2S/c1-15-7-5-8-16(2)22(15)26-20(28)13-24-21(29)14-27-12-6-10-18(27)23-25-17-9-3-4-11-19(17)30-23/h3-5,7-9,11,18H,6,10,12-14H2,1-2H3,(H,24,29)(H,26,28)/t18-/m0/s1
InChIKeyJPDVMOSNOKFXGO-SFHVURJKSA-N
XLogP3.80
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)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-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 4824746
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-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4824723
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetamide
CID 78817131
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 78788035
methyl 4-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 9033552

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide (CID 9032769) is 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CNC(=O)CN1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is JPDVMOSNOKFXGO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15-7-5-8-16(2)22(15)26-20(28)13-24-21(29)14-27-12-6-10-18(27)23-25-17-9-3-4-11-19(17)30-23/h3-5,7-9,11,18H,6,10,12-14H2,1-2H3,(H,24,29)(H,26,28)/t18-/m0/s1.
What are the key properties of 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 422.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 9032769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).