N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide

C22H25N3OS — CID 162662600

IUPACN-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2cc3ccccc3s2)cc1
InChIInChI=1S/C22H25N3OS/c1-25(2)17-9-7-15(8-10-17)11-22(26)24-19-14-23-13-18(19)21-12-16-5-3-4-6-20(16)27-21/h3-10,12,18-19,23H,11,13-14H2,1-2H3,(H,24,26)/t18-,19-/m1/s1
InChIKeyWXIMUNMFZPBPJJ-RTBURBONSA-N
MW379.53 g/mol
LogP3.38
Rot. Bonds5

About N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide

N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (PubChem CID 162662600) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
PubChem CID162662600
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC NameN-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2cc3ccccc3s2)cc1
InChIInChI=1S/C22H25N3OS/c1-25(2)17-9-7-15(8-10-17)11-22(26)24-19-14-23-13-18(19)21-12-16-5-3-4-6-20(16)27-21/h3-10,12,18-19,23H,11,13-14H2,1-2H3,(H,24,26)/t18-,19-/m1/s1
InChIKeyWXIMUNMFZPBPJJ-RTBURBONSA-N
XLogP3.38
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (CID 162662600) is N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2cc3ccccc3s2)cc1.
What is the InChIKey of N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is WXIMUNMFZPBPJJ-RTBURBONSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-25(2)17-9-7-15(8-10-17)11-22(26)24-19-14-23-13-18(19)21-12-16-5-3-4-6-20(16)27-21/h3-10,12,18-19,23H,11,13-14H2,1-2H3,(H,24,26)/t18-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 379.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 162662600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).