N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide

C35H48N4O4S — CID 142329752

IUPACN-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide
SMILESCCCC/C(=N\C1(C=O)CCCC1)N(C)Cc1ccc(-c2ccccc2SN(COC)c2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C35H48N4O4S/c1-7-9-16-33(36-35(24-40)19-12-13-20-35)38(5)22-28-17-18-30(29(21-28)23-42-8-2)31-14-10-11-15-32(31)44-39(25-41-6)34-26(3)27(4)43-37-34/h10-11,14-15,17-18,21,24H,7-9,12-13,16,19-20,22-23,25H2,1-6H3/b36-33+
InChIKeyXMJCVTAVZGLKEX-PKUSAGTQSA-N
MW620.86 g/mol
LogP8.14
Rot. Bonds16

About N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide

N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide (PubChem CID 142329752) has the molecular formula C35H48N4O4S and a molecular weight of 620.86 g/mol. Its IUPAC name is N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide.

Molecular Properties

Compound NameN-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide
PubChem CID142329752
Molecular FormulaC35H48N4O4S
Molecular Weight620.86 g/mol
Exact Mass620.34
IUPAC NameN-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide
SMILESCCCC/C(=N\C1(C=O)CCCC1)N(C)Cc1ccc(-c2ccccc2SN(COC)c2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C35H48N4O4S/c1-7-9-16-33(36-35(24-40)19-12-13-20-35)38(5)22-28-17-18-30(29(21-28)23-42-8-2)31-14-10-11-15-32(31)44-39(25-41-6)34-26(3)27(4)43-37-34/h10-11,14-15,17-18,21,24H,7-9,12-13,16,19-20,22-23,25H2,1-6H3/b36-33+
InChIKeyXMJCVTAVZGLKEX-PKUSAGTQSA-N
XLogP8.14
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.86
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide 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

ethyl 4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)benzoate
CID 91239065
N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(3-formyl-1-methoxypentan-3-yl)-N-methylbutanimidamide;ethane
CID 170592127
methyl N-[[5-[[[C-butyl-N-(1-formylcyclopentyl)carbonimidoyl]-methylamino]methyl]-2-[2-[[(3Z)-4-methoxy-3-methylpenta-1,3-dien-2-yl]amino]sulfanylphenyl]phenyl]methyl]carbamate
CID 174344406
N-[C-butyl-N-[(E)-3-methyl-5-morpholin-4-yl-5-oxopent-2-en-2-yl]carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(hydroxymethyl)phenyl]methyl]formamide
CID 170592104
N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide
CID 174350359
2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 170353546
3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane
CID 170592372
1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-6-(trifluoromethyl)indol-2-one
CID 170592192
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(2,6-dimethyl-5-propoxypyrimidin-4-yl)-methylamino]methyl]-2-(ethoxymethyl)phenyl]benzenesulfonamide
CID 44552739
[3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol
CID 170592334
2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 44552741
2-[4-[[2-butyl-4-ethyl-4-(2-methoxyethyl)-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 170353584

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide?
The IUPAC name of N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide (CID 142329752) is N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide.
What is the SMILES notation for N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide?
The canonical SMILES for N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide is CCCC/C(=N\C1(C=O)CCCC1)N(C)Cc1ccc(-c2ccccc2SN(COC)c2noc(C)c2C)c(COCC)c1.
What is the InChIKey of N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide?
The InChIKey is XMJCVTAVZGLKEX-PKUSAGTQSA-N. The full InChI is InChI=1S/C35H48N4O4S/c1-7-9-16-33(36-35(24-40)19-12-13-20-35)38(5)22-28-17-18-30(29(21-28)23-42-8-2)31-14-10-11-15-32(31)44-39(25-41-6)34-26(3)27(4)43-37-34/h10-11,14-15,17-18,21,24H,7-9,12-13,16,19-20,22-23,25H2,1-6H3/b36-33+.
What are the key properties of N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide?
N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide has a molecular weight of 620.86 g/mol, XLogP of 8.14, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(1-formylcyclopentyl)-N-methylpentanimidamide is sourced from PubChem (CID 142329752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).