N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide

C21H23N3OS2 — CID 24516052

IUPACN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
SMILESO=C(Cc1csc(-c2cccs2)n1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H23N3OS2/c25-20(12-18-15-27-21(23-18)19-4-3-11-26-19)22-13-16-5-7-17(8-6-16)14-24-9-1-2-10-24/h3-8,11,15H,1-2,9-10,12-14H2,(H,22,25)
InChIKeyPDSARQFJMCUELA-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.33
Rot. Bonds7

About N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide

N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 24516052) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
PubChem CID24516052
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC NameN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
SMILESO=C(Cc1csc(-c2cccs2)n1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H23N3OS2/c25-20(12-18-15-27-21(23-18)19-4-3-11-26-19)22-13-16-5-7-17(8-6-16)14-24-9-1-2-10-24/h3-8,11,15H,1-2,9-10,12-14H2,(H,22,25)
InChIKeyPDSARQFJMCUELA-UHFFFAOYSA-N
XLogP4.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide (CID 24516052) is N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide is O=C(Cc1csc(-c2cccs2)n1)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
The InChIKey is PDSARQFJMCUELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c25-20(12-18-15-27-21(23-18)19-4-3-11-26-19)22-13-16-5-7-17(8-6-16)14-24-9-1-2-10-24/h3-8,11,15H,1-2,9-10,12-14H2,(H,22,25).
What are the key properties of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 397.57 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 24516052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).