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

C35H52N4O4S — CID 170592127

IUPACN-[[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
SMILESCC.CCC/C(=N\C(C=O)(CC)CCOC)N(C)Cc1ccc(-c2ccccc2SNc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C33H46N4O4S.C2H6/c1-8-13-31(34-33(9-2,23-38)18-19-39-7)37(6)21-26-16-17-28(27(20-26)22-40-10-3)29-14-11-12-15-30(29)42-36-32-24(4)25(5)41-35-32;1-2/h11-12,14-17,20,23H,8-10,13,18-19,21-22H2,1-7H3,(H,35,36);1-2H3/b34-31+;
InChIKeyULPVHPPNGRZFLE-AJUJGTJDSA-N
MW624.89 g/mol
LogP8.65
Rot. Bonds17

About 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

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 (PubChem CID 170592127) has the molecular formula C35H52N4O4S and a molecular weight of 624.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID170592127
Molecular FormulaC35H52N4O4S
Molecular Weight624.89 g/mol
Exact Mass624.37
IUPAC NameN-[[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
SMILESCC.CCC/C(=N\C(C=O)(CC)CCOC)N(C)Cc1ccc(-c2ccccc2SNc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C33H46N4O4S.C2H6/c1-8-13-31(34-33(9-2,23-38)18-19-39-7)37(6)21-26-16-17-28(27(20-26)22-40-10-3)29-14-11-12-15-30(29)42-36-32-24(4)25(5)41-35-32;1-2/h11-12,14-17,20,23H,8-10,13,18-19,21-22H2,1-7H3,(H,35,36);1-2H3/b34-31+;
InChIKeyULPVHPPNGRZFLE-AJUJGTJDSA-N
XLogP8.65
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.89
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCC/C(=N\C(C=O)(CC)CCOC)N(C)Cc1ccc(-c2ccccc2SNc2noc(C)c2C)c(COCC)c1.
What is the InChIKey of 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?
The InChIKey is ULPVHPPNGRZFLE-AJUJGTJDSA-N. The full InChI is InChI=1S/C33H46N4O4S.C2H6/c1-8-13-31(34-33(9-2,23-38)18-19-39-7)37(6)21-26-16-17-28(27(20-26)22-40-10-3)29-14-11-12-15-30(29)42-36-32-24(4)25(5)41-35-32;1-2/h11-12,14-17,20,23H,8-10,13,18-19,21-22H2,1-7H3,(H,35,36);1-2H3/b34-31+;.
What are the key properties of 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?
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 has a molecular weight of 624.89 g/mol, XLogP of 8.65, 17 rotatable bonds, 1 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)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-N'-(3-formyl-1-methoxypentan-3-yl)-N-methylbutanimidamide;ethane is sourced from PubChem (CID 170592127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).