2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide

C20H24N4O4S — CID 55608594

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCc2ccnc(N3CCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O4S/c1-28-18-5-4-16(10-17(18)24(26)27)13-29-14-20(25)22-12-15-6-7-21-19(11-15)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12-14H2,1H3,(H,22,25)
InChIKeyVNHJIQWJBWRLFB-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.15
Rot. Bonds9

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide (PubChem CID 55608594) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
PubChem CID55608594
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCc2ccnc(N3CCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O4S/c1-28-18-5-4-16(10-17(18)24(26)27)13-29-14-20(25)22-12-15-6-7-21-19(11-15)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12-14H2,1H3,(H,22,25)
InChIKeyVNHJIQWJBWRLFB-UHFFFAOYSA-N
XLogP3.15
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]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

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56517207
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 55992238
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55712050
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55972443
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56580103
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide
CID 119460070
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 120888823
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
4-amino-3-methoxy-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]butanamide
CID 120595080
2-ethoxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 52557964

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide (CID 55608594) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide is COc1ccc(CSCC(=O)NCc2ccnc(N3CCCC3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
The InChIKey is VNHJIQWJBWRLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-28-18-5-4-16(10-17(18)24(26)27)13-29-14-20(25)22-12-15-6-7-21-19(11-15)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12-14H2,1H3,(H,22,25).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide has a molecular weight of 416.50 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide is sourced from PubChem (CID 55608594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).