N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

C24H22N4O3S — CID 3242873

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H22N4O3S/c29-23(25-13-18-8-9-21-22(12-18)31-17-30-21)16-32-15-19-14-26-28(20-6-2-1-3-7-20)24(19)27-10-4-5-11-27/h1-12,14H,13,15-17H2,(H,25,29)
InChIKeyAJFCJUXKVQREAZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.94
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 3242873) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID3242873
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H22N4O3S/c29-23(25-13-18-8-9-21-22(12-18)31-17-30-21)16-32-15-19-14-26-28(20-6-2-1-3-7-20)24(19)27-10-4-5-11-27/h1-12,14H,13,15-17H2,(H,25,29)
InChIKeyAJFCJUXKVQREAZ-UHFFFAOYSA-N
XLogP3.94
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 661599
CID 661599
CID 1150213
CID 1150213
CID 3508116
CID 3508116
CID 1510250
CID 1510250
CID 2939359
CID 2939359
CID 2971681
CID 2971681
CID 3244536
CID 3244536
CID 3563940
CID 3563940
CID 4058988
CID 4058988
CID 4058989
CID 4058989
CID 4063707
CID 4063707
CID 15944853
CID 15944853

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 3242873) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is AJFCJUXKVQREAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c29-23(25-13-18-8-9-21-22(12-18)31-17-30-21)16-32-15-19-14-26-28(20-6-2-1-3-7-20)24(19)27-10-4-5-11-27/h1-12,14H,13,15-17H2,(H,25,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 3242873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).