N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide

C23H29FN2O3S — CID 3586121

IUPACN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
SMILESCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)C1CC1
InChIInChI=1S/C23H29FN2O3S/c1-17-10-13-30-21(17)15-26(14-18-4-8-20(24)9-5-18)22(27)16-25(11-3-12-29-2)23(28)19-6-7-19/h4-5,8-10,13,19H,3,6-7,11-12,14-16H2,1-2H3
InChIKeyNGVAYTDTYWJOTO-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.00
Rot. Bonds11

About N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide (PubChem CID 3586121) has the molecular formula C23H29FN2O3S and a molecular weight of 432.56 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
PubChem CID3586121
Molecular FormulaC23H29FN2O3S
Molecular Weight432.56 g/mol
Exact Mass432.19
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
SMILESCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)C1CC1
InChIInChI=1S/C23H29FN2O3S/c1-17-10-13-30-21(17)15-26(14-18-4-8-20(24)9-5-18)22(27)16-25(11-3-12-29-2)23(28)19-6-7-19/h4-5,8-10,13,19H,3,6-7,11-12,14-16H2,1-2H3
InChIKeyNGVAYTDTYWJOTO-UHFFFAOYSA-N
XLogP4.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5077236
N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 1028646
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide
CID 4098607
2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3575511
2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3644659
2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3691300
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]nonanamide
CID 4690899
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 5220571
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 3649570
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide
CID 3602084
2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3620471
4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 3649572

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide (CID 3586121) is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide is COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)C1CC1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide?
The InChIKey is NGVAYTDTYWJOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3S/c1-17-10-13-30-21(17)15-26(14-18-4-8-20(24)9-5-18)22(27)16-25(11-3-12-29-2)23(28)19-6-7-19/h4-5,8-10,13,19H,3,6-7,11-12,14-16H2,1-2H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide?
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide has a molecular weight of 432.56 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide is sourced from PubChem (CID 3586121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).