N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide

C23H30N2O2S — CID 46527504

IUPACN-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
SMILESCc1ccc(C(NC(=O)CN(Cc2cccs2)CC2CCCO2)C2CC2)cc1
InChIInChI=1S/C23H30N2O2S/c1-17-6-8-18(9-7-17)23(19-10-11-19)24-22(26)16-25(14-20-4-2-12-27-20)15-21-5-3-13-28-21/h3,5-9,13,19-20,23H,2,4,10-12,14-16H2,1H3,(H,24,26)
InChIKeyTXJMGWPWWRZLEX-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.31
Rot. Bonds9

About N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide

N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide (PubChem CID 46527504) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
PubChem CID46527504
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC NameN-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
SMILESCc1ccc(C(NC(=O)CN(Cc2cccs2)CC2CCCO2)C2CC2)cc1
InChIInChI=1S/C23H30N2O2S/c1-17-6-8-18(9-7-17)23(19-10-11-19)24-22(26)16-25(14-20-4-2-12-27-20)15-21-5-3-13-28-21/h3,5-9,13,19-20,23H,2,4,10-12,14-16H2,1H3,(H,24,26)
InChIKeyTXJMGWPWWRZLEX-UHFFFAOYSA-N
XLogP4.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide?
The IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide (CID 46527504) is N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide is Cc1ccc(C(NC(=O)CN(Cc2cccs2)CC2CCCO2)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide?
The InChIKey is TXJMGWPWWRZLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-17-6-8-18(9-7-17)23(19-10-11-19)24-22(26)16-25(14-20-4-2-12-27-20)15-21-5-3-13-28-21/h3,5-9,13,19-20,23H,2,4,10-12,14-16H2,1H3,(H,24,26).
What are the key properties of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide?
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide has a molecular weight of 398.57 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 46527504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).