3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide

C22H30N4O3S — CID 55801680

IUPAC3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cccc(NC(=O)CCc2c(C)nc(SC)nc2C)c1
InChIInChI=1S/C22H30N4O3S/c1-5-29-13-7-12-23-21(28)17-8-6-9-18(14-17)26-20(27)11-10-19-15(2)24-22(30-4)25-16(19)3/h6,8-9,14H,5,7,10-13H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyBTGQQZGCDQXDJP-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.54
Rot. Bonds11

About 3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide

3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide (PubChem CID 55801680) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide.

Molecular Properties

Compound Name3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide
PubChem CID55801680
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cccc(NC(=O)CCc2c(C)nc(SC)nc2C)c1
InChIInChI=1S/C22H30N4O3S/c1-5-29-13-7-12-23-21(28)17-8-6-9-18(14-17)26-20(27)11-10-19-15(2)24-22(30-4)25-16(19)3/h6,8-9,14H,5,7,10-13H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyBTGQQZGCDQXDJP-UHFFFAOYSA-N
XLogP3.54
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-aminoacetyl)amino]-N-(3-ethoxypropyl)benzamide
CID 119286252
3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-(3-ethoxypropyl)benzamide
CID 55801610
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide
CID 55801679
N-(3-ethoxypropyl)-3-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzamide
CID 55801586
N-(3-ethoxypropyl)-3-[[2-(3-methylphenoxy)acetyl]amino]benzamide
CID 87005156
ethyl 6-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]-2-methylpyridine-3-carboxylate
CID 55801513
N-(3-ethoxypropyl)-3-[(3-iodobenzoyl)amino]benzamide
CID 55801744
3-[(4-aminobenzoyl)amino]-N-(3-ethoxypropyl)benzamide
CID 119717789
3-(2-aminopentanoylamino)-N-(3-ethoxypropyl)benzamide
CID 119286264
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxyphenyl)propanamide
CID 7667879
ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate
CID 17196916
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 46598990

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide?
The IUPAC name of 3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide (CID 55801680) is 3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide.
What is the SMILES notation for 3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide?
The canonical SMILES for 3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide is CCOCCCNC(=O)c1cccc(NC(=O)CCc2c(C)nc(SC)nc2C)c1.
What is the InChIKey of 3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide?
The InChIKey is BTGQQZGCDQXDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-5-29-13-7-12-23-21(28)17-8-6-9-18(14-17)26-20(27)11-10-19-15(2)24-22(30-4)25-16(19)3/h6,8-9,14H,5,7,10-13H2,1-4H3,(H,23,28)(H,26,27).
What are the key properties of 3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide?
3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide has a molecular weight of 430.57 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 55801680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).