N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide

C27H31FN2O3S — CID 1028536

IUPACN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
SMILESCOc1ccc(CC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)C(C)C)cc1
InChIInChI=1S/C27H31FN2O3S/c1-19(2)30(26(31)15-21-7-11-24(33-4)12-8-21)18-27(32)29(17-25-20(3)13-14-34-25)16-22-5-9-23(28)10-6-22/h5-14,19H,15-18H2,1-4H3
InChIKeyIDPITGVUFQDNBM-UHFFFAOYSA-N
MW482.62 g/mol
LogP5.21
Rot. Bonds10

About N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide (PubChem CID 1028536) has the molecular formula C27H31FN2O3S and a molecular weight of 482.62 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
PubChem CID1028536
Molecular FormulaC27H31FN2O3S
Molecular Weight482.62 g/mol
Exact Mass482.20
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
SMILESCOc1ccc(CC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)C(C)C)cc1
InChIInChI=1S/C27H31FN2O3S/c1-19(2)30(26(31)15-21-7-11-24(33-4)12-8-21)18-27(32)29(17-25-20(3)13-14-34-25)16-22-5-9-23(28)10-6-22/h5-14,19H,15-18H2,1-4H3
InChIKeyIDPITGVUFQDNBM-UHFFFAOYSA-N
XLogP5.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide
CID 3464282
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide
CID 4116167
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 3703676
2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031140
2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031135
ethyl 4-[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 3389991
2-[butan-2-yl-(2-phenoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4188014
2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4517689
2-[cyclopropyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3620471
2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3313838
N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4195117
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide
CID 4098607

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide (CID 1028536) is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide is COc1ccc(CC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)C(C)C)cc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The InChIKey is IDPITGVUFQDNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3S/c1-19(2)30(26(31)15-21-7-11-24(33-4)12-8-21)18-27(32)29(17-25-20(3)13-14-34-25)16-22-5-9-23(28)10-6-22/h5-14,19H,15-18H2,1-4H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide?
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide has a molecular weight of 482.62 g/mol, XLogP of 5.21, 10 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]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 1028536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).