2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C23H30FN3O2S — CID 4233997

IUPAC2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCC(=O)N(CCN1CCCC1)CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1
InChIInChI=1S/C23H30FN3O2S/c1-18-5-10-22(30-18)16-27(15-20-6-8-21(24)9-7-20)23(29)17-26(19(2)28)14-13-25-11-3-4-12-25/h5-10H,3-4,11-17H2,1-2H3
InChIKeyXPIMZAJVOYTLJZ-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.67
Rot. Bonds9

About 2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4233997) has the molecular formula C23H30FN3O2S and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID4233997
Molecular FormulaC23H30FN3O2S
Molecular Weight431.58 g/mol
Exact Mass431.20
IUPAC Name2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCC(=O)N(CCN1CCCC1)CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1
InChIInChI=1S/C23H30FN3O2S/c1-18-5-10-22(30-18)16-27(15-20-6-8-21(24)9-7-20)23(29)17-26(19(2)28)14-13-25-11-3-4-12-25/h5-10H,3-4,11-17H2,1-2H3
InChIKeyXPIMZAJVOYTLJZ-UHFFFAOYSA-N
XLogP3.67
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4233997) is 2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CC(=O)N(CCN1CCCC1)CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1.
What is the InChIKey of 2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is XPIMZAJVOYTLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2S/c1-18-5-10-22(30-18)16-27(15-20-6-8-21(24)9-7-20)23(29)17-26(19(2)28)14-13-25-11-3-4-12-25/h5-10H,3-4,11-17H2,1-2H3.
What are the key properties of 2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 431.58 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4233997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).