N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide

C27H31FN2O4S — CID 4153608

IUPACN-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)CC(C)C)c(OC)c1
InChIInChI=1S/C27H31FN2O4S/c1-19(2)15-30(27(32)24-12-11-22(33-3)14-25(24)34-4)18-26(31)29(17-23-6-5-13-35-23)16-20-7-9-21(28)10-8-20/h5-14,19H,15-18H2,1-4H3
InChIKeyPKQCWJOKEWRPLC-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.23
Rot. Bonds11

About N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide

N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide (PubChem CID 4153608) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide
PubChem CID4153608
Molecular FormulaC27H31FN2O4S
Molecular Weight498.62 g/mol
Exact Mass498.20
IUPAC NameN-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)CC(C)C)c(OC)c1
InChIInChI=1S/C27H31FN2O4S/c1-19(2)15-30(27(32)24-12-11-22(33-3)14-25(24)34-4)18-26(31)29(17-23-6-5-13-35-23)16-20-7-9-21(28)10-8-20/h5-14,19H,15-18H2,1-4H3
InChIKeyPKQCWJOKEWRPLC-UHFFFAOYSA-N
XLogP5.23
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 4153612
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 4577131
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide
CID 4536732
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide
CID 3499516
N-[(4-fluorophenyl)methyl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3354998
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 4564565
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 3388863
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 42777574
2-[(3,5-dimethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4153171
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4596122
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 4687173
2-[acetyl(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42665019

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide (CID 4153608) is N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide is COc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)CC(C)C)c(OC)c1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide?
The InChIKey is PKQCWJOKEWRPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-19(2)15-30(27(32)24-12-11-22(33-3)14-25(24)34-4)18-26(31)29(17-23-6-5-13-35-23)16-20-7-9-21(28)10-8-20/h5-14,19H,15-18H2,1-4H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide?
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide has a molecular weight of 498.62 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4153608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).