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

C24H28N4OS — CID 40939911

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1cc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)ccc1N1CCCC1
InChIInChI=1S/C24H28N4OS/c1-17-15-18(10-11-20(17)27-12-4-5-13-27)25-23(29)16-28-14-6-8-21(28)24-26-19-7-2-3-9-22(19)30-24/h2-3,7,9-11,15,21H,4-6,8,12-14,16H2,1H3,(H,25,29)/t21-/m0/s1
InChIKeyIBMHHVOAVMNPMH-NRFANRHFSA-N
MW420.58 g/mol
LogP4.98
Rot. Bonds5

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

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 40939911) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID40939911
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1cc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)ccc1N1CCCC1
InChIInChI=1S/C24H28N4OS/c1-17-15-18(10-11-20(17)27-12-4-5-13-27)25-23(29)16-28-14-6-8-21(28)24-26-19-7-2-3-9-22(19)30-24/h2-3,7,9-11,15,21H,4-6,8,12-14,16H2,1H3,(H,25,29)/t21-/m0/s1
InChIKeyIBMHHVOAVMNPMH-NRFANRHFSA-N
XLogP4.98
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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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
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-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 9266073
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)pyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide
CID 9033379
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
methyl 4-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 9033552
4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 9033514
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 9135390
methyl 3-[[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 51171318

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide (CID 40939911) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide is Cc1cc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)ccc1N1CCCC1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is IBMHHVOAVMNPMH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-17-15-18(10-11-20(17)27-12-4-5-13-27)25-23(29)16-28-14-6-8-21(28)24-26-19-7-2-3-9-22(19)30-24/h2-3,7,9-11,15,21H,4-6,8,12-14,16H2,1H3,(H,25,29)/t21-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 420.58 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 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-methyl-4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 40939911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).