2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C22H30FN3O2S — CID 4517689

IUPAC2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCNC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(C)CC
InChIInChI=1S/C22H30FN3O2S/c1-5-17(4)26(22(28)24-6-2)15-21(27)25(14-20-16(3)11-12-29-20)13-18-7-9-19(23)10-8-18/h7-12,17H,5-6,13-15H2,1-4H3,(H,24,28)
InChIKeyKVSAROGVHIBIEJ-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.55
Rot. Bonds9

About 2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4517689) has the molecular formula C22H30FN3O2S and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID4517689
Molecular FormulaC22H30FN3O2S
Molecular Weight419.57 g/mol
Exact Mass419.20
IUPAC Name2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCNC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(C)CC
InChIInChI=1S/C22H30FN3O2S/c1-5-17(4)26(22(28)24-6-2)15-21(27)25(14-20-16(3)11-12-29-20)13-18-7-9-19(23)10-8-18/h7-12,17H,5-6,13-15H2,1-4H3,(H,24,28)
InChIKeyKVSAROGVHIBIEJ-UHFFFAOYSA-N
XLogP4.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide
CID 4116167
ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
CID 3291588
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-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4138663
N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4219702
2-[butan-2-yl-(2-phenoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4188014
2-[butan-2-yl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3313838
2-[ethylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3649853
2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031140
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3483826
2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031135
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide
CID 3464282

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4517689) is 2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCNC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(C)CC.
What is the InChIKey of 2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is KVSAROGVHIBIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2S/c1-5-17(4)26(22(28)24-6-2)15-21(27)25(14-20-16(3)11-12-29-20)13-18-7-9-19(23)10-8-18/h7-12,17H,5-6,13-15H2,1-4H3,(H,24,28).
What are the key properties of 2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 419.57 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4517689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).