N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide

C32H44N2O4S — CID 5075379

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide (PubChem CID 5075379) has the molecular formula C32H44N2O4S and a molecular weight of 552.78 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide
• PubChem CID: 5075379
• Molecular Formula: C32H44N2O4S
• Molecular Weight: 552.78 g/mol
• Exact Mass: 552.30
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide
• SMILES: CCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C32H44N2O4S/c1-5-10-34(31(36)32-17-24-13-25(18-32)15-26(14-24)19-32)21-30(35)33(20-29-22(2)9-12-39-29)11-8-23-6-7-27(37-3)28(16-23)38-4/h6-7,9,12,16,24-26H,5,8,10-11,13-15,17-21H2,1-4H3
• InChIKey: SRJBDSMVNOBLKD-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.78
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide (CID 5075379) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide is CCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide?

The InChIKey is SRJBDSMVNOBLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4S/c1-5-10-34(31(36)32-17-24-13-25(18-32)15-26(14-24)19-32)21-30(35)33(20-29-22(2)9-12-39-29)11-8-23-6-7-27(37-3)28(16-23)38-4/h6-7,9,12,16,24-26H,5,8,10-11,13-15,17-21H2,1-4H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide has a molecular weight of 552.78 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide is sourced from PubChem (CID 5075379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).