N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

C24H24N4O2S — CID 4058988

IUPACN-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCOc1ccccc1CNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C24H24N4O2S/c1-30-22-12-6-5-9-19(22)15-25-23(29)18-31-17-20-16-26-28(21-10-3-2-4-11-21)24(20)27-13-7-8-14-27/h2-14,16H,15,17-18H2,1H3,(H,25,29)
InChIKeyDRYYFDPKELQQFE-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.22
Rot. Bonds9

About N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 4058988) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID4058988
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCOc1ccccc1CNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C24H24N4O2S/c1-30-22-12-6-5-9-19(22)15-25-23(29)18-31-17-20-16-26-28(21-10-3-2-4-11-21)24(20)27-13-7-8-14-27/h2-14,16H,15,17-18H2,1H3,(H,25,29)
InChIKeyDRYYFDPKELQQFE-UHFFFAOYSA-N
XLogP4.22
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 4058897
CID 4058897
CID 3235932
CID 3235932
CID 3237765
CID 3237765
CID 3239833
CID 3239833
CID 3240913
CID 3240913
CID 3242873
CID 3242873
CID 3563940
CID 3563940
CID 4058989
CID 4058989
CID 4063707
CID 4063707
CID 5307790
CID 5307790
CID 5308374
CID 5308374
CID 16011804
CID 16011804

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 4058988) is N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is COc1ccccc1CNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is DRYYFDPKELQQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-30-22-12-6-5-9-19(22)15-25-23(29)18-31-17-20-16-26-28(21-10-3-2-4-11-21)24(20)27-13-7-8-14-27/h2-14,16H,15,17-18H2,1H3,(H,25,29).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 432.55 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 4058988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).