3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide

C22H30N4O4S2 — CID 31009962

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCc2c(C)nc(SC)nc2C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H30N4O4S2/c1-5-30-19-10-8-17(14-20(19)32(28,29)26-12-6-7-13-26)25-21(27)11-9-18-15(2)23-22(31-4)24-16(18)3/h8,10,14H,5-7,9,11-13H2,1-4H3,(H,25,27)
InChIKeyPWSPQHDPOXVNMO-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.57
Rot. Bonds9

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 31009962) has the molecular formula C22H30N4O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID31009962
Molecular FormulaC22H30N4O4S2
Molecular Weight478.64 g/mol
Exact Mass478.17
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCc2c(C)nc(SC)nc2C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H30N4O4S2/c1-5-30-19-10-8-17(14-20(19)32(28,29)26-12-6-7-13-26)25-21(27)11-9-18-15(2)23-22(31-4)24-16(18)3/h8,10,14H,5-7,9,11-13H2,1-4H3,(H,25,27)
InChIKeyPWSPQHDPOXVNMO-UHFFFAOYSA-N
XLogP3.57
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 17454590
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 33078980
4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201
3-(4-chlorophenyl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 24620503
tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate
CID 31361726
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxyphenyl)propanamide
CID 7667879
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 31009975
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 16599722
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9006776
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-quinolin-8-ylacetamide
CID 24666445
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3-fluorophenyl)acetamide
CID 9390373
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 27881084

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 31009962) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide is CCOc1ccc(NC(=O)CCc2c(C)nc(SC)nc2C)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is PWSPQHDPOXVNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S2/c1-5-30-19-10-8-17(14-20(19)32(28,29)26-12-6-7-13-26)25-21(27)11-9-18-15(2)23-22(31-4)24-16(18)3/h8,10,14H,5-7,9,11-13H2,1-4H3,(H,25,27).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 478.64 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 31009962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).