N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide

C26H33N3O3S2 — CID 143760412

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide
SMILESCS(C)(C)CCC(=O)N(CCO)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C26H33N3O3S2/c1-34(2,3)16-12-25(31)29(13-14-30)18-19-6-8-20(9-7-19)26(32)28-23-17-21(10-11-22(23)27)24-5-4-15-33-24/h4-11,15,17,30H,12-14,16,18,27H2,1-3H3,(H,28,32)
InChIKeyKAZKWZHGCUKDRP-UHFFFAOYSA-N
MW499.70 g/mol
LogP4.65
Rot. Bonds10

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide (PubChem CID 143760412) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide
PubChem CID143760412
Molecular FormulaC26H33N3O3S2
Molecular Weight499.70 g/mol
Exact Mass499.20
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide
SMILESCS(C)(C)CCC(=O)N(CCO)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C26H33N3O3S2/c1-34(2,3)16-12-25(31)29(13-14-30)18-19-6-8-20(9-7-19)26(32)28-23-17-21(10-11-22(23)27)24-5-4-15-33-24/h4-11,15,17,30H,12-14,16,18,27H2,1-3H3,(H,28,32)
InChIKeyKAZKWZHGCUKDRP-UHFFFAOYSA-N
XLogP4.65
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide (CID 143760412) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide is CS(C)(C)CCC(=O)N(CCO)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide?
The InChIKey is KAZKWZHGCUKDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-34(2,3)16-12-25(31)29(13-14-30)18-19-6-8-20(9-7-19)26(32)28-23-17-21(10-11-22(23)27)24-5-4-15-33-24/h4-11,15,17,30H,12-14,16,18,27H2,1-3H3,(H,28,32).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide has a molecular weight of 499.70 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide is sourced from PubChem (CID 143760412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).