N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide

C18H22N4O2S — CID 70767211

IUPACN-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(c3ccnc(SC)n3)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C18H22N4O2S/c1-12(23)20-16-11-22(17-8-9-19-18(21-17)25-3)10-15(16)13-4-6-14(24-2)7-5-13/h4-9,15-16H,10-11H2,1-3H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyBSSYAQFZNCYKMZ-JKSUJKDBSA-N
MW358.47 g/mol
LogP2.32
Rot. Bonds5

About N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide (PubChem CID 70767211) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
PubChem CID70767211
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(c3ccnc(SC)n3)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C18H22N4O2S/c1-12(23)20-16-11-22(17-8-9-19-18(21-17)25-3)10-15(16)13-4-6-14(24-2)7-5-13/h4-9,15-16H,10-11H2,1-3H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyBSSYAQFZNCYKMZ-JKSUJKDBSA-N
XLogP2.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide (CID 70767211) is N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide is COc1ccc([C@@H]2CN(c3ccnc(SC)n3)C[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is BSSYAQFZNCYKMZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12(23)20-16-11-22(17-8-9-19-18(21-17)25-3)10-15(16)13-4-6-14(24-2)7-5-13/h4-9,15-16H,10-11H2,1-3H3,(H,20,23)/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 358.47 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70767211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).