2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C21H27N3O3S — CID 95858474

IUPAC2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)Nc2nc3c(s2)CCCC3)cc1OC
InChIInChI=1S/C21H27N3O3S/c1-26-17-10-9-14(12-18(17)27-2)16-7-5-11-24(16)13-20(25)23-21-22-15-6-3-4-8-19(15)28-21/h9-10,12,16H,3-8,11,13H2,1-2H3,(H,22,23,25)/t16-/m0/s1
InChIKeyZQRDPGFOCCXZPS-INIZCTEOSA-N
MW401.53 g/mol
LogP3.81
Rot. Bonds6

About 2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 95858474) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID95858474
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)Nc2nc3c(s2)CCCC3)cc1OC
InChIInChI=1S/C21H27N3O3S/c1-26-17-10-9-14(12-18(17)27-2)16-7-5-11-24(16)13-20(25)23-21-22-15-6-3-4-8-19(15)28-21/h9-10,12,16H,3-8,11,13H2,1-2H3,(H,22,23,25)/t16-/m0/s1
InChIKeyZQRDPGFOCCXZPS-INIZCTEOSA-N
XLogP3.81
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 95858474) is 2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is COc1ccc([C@@H]2CCCN2CC(=O)Nc2nc3c(s2)CCCC3)cc1OC.
What is the InChIKey of 2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is ZQRDPGFOCCXZPS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-26-17-10-9-14(12-18(17)27-2)16-7-5-11-24(16)13-20(25)23-21-22-15-6-3-4-8-19(15)28-21/h9-10,12,16H,3-8,11,13H2,1-2H3,(H,22,23,25)/t16-/m0/s1.
What are the key properties of 2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 401.53 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 95858474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).