2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H32FN3O4S — CID 4263488

IUPAC2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCOc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2ccccc2F)C2CC2)cc1OC
InChIInChI=1S/C28H32FN3O4S/c1-19-8-12-22(37-19)17-31(15-14-20-9-13-25(35-2)26(16-20)36-3)27(33)18-32(21-10-11-21)28(34)30-24-7-5-4-6-23(24)29/h4-9,12-13,16,21H,10-11,14-15,17-18H2,1-3H3,(H,30,34)
InChIKeyMRODLIYOFHSLPI-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.48
Rot. Bonds11

About 2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4263488) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID4263488
Molecular FormulaC28H32FN3O4S
Molecular Weight525.65 g/mol
Exact Mass525.21
IUPAC Name2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCOc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2ccccc2F)C2CC2)cc1OC
InChIInChI=1S/C28H32FN3O4S/c1-19-8-12-22(37-19)17-31(15-14-20-9-13-25(35-2)26(16-20)36-3)27(33)18-32(21-10-11-21)28(34)30-24-7-5-4-6-23(24)29/h4-9,12-13,16,21H,10-11,14-15,17-18H2,1-3H3,(H,30,34)
InChIKeyMRODLIYOFHSLPI-UHFFFAOYSA-N
XLogP5.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3505756
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3433247
2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3584987
2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3897964
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3875552
2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3470266
2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5243568
2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3510314
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5113840
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4277313
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3404757
2-[(2,4-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3455640

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4263488) is 2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2ccccc2F)C2CC2)cc1OC.
What is the InChIKey of 2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is MRODLIYOFHSLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-19-8-12-22(37-19)17-31(15-14-20-9-13-25(35-2)26(16-20)36-3)27(33)18-32(21-10-11-21)28(34)30-24-7-5-4-6-23(24)29/h4-9,12-13,16,21H,10-11,14-15,17-18H2,1-3H3,(H,30,34).
What are the key properties of 2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 525.65 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4263488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).