2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide

C23H25Cl2N5O3S — CID 6881785

IUPAC2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCCOc2c(Cl)cc(/C=N/NC(=O)Cc3nnc(N)s3)cc2Cl)cc1
InChIInChI=1S/C23H25Cl2N5O3S/c1-23(2,3)15-4-6-16(7-5-15)32-8-9-33-21-17(24)10-14(11-18(21)25)13-27-28-19(31)12-20-29-30-22(26)34-20/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,26,30)(H,28,31)/b27-13+
InChIKeySXQFYRGQOUMNKE-UVHMKAGCSA-N
MW522.46 g/mol
LogP4.88
Rot. Bonds9

About 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide (PubChem CID 6881785) has the molecular formula C23H25Cl2N5O3S and a molecular weight of 522.46 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide
PubChem CID6881785
Molecular FormulaC23H25Cl2N5O3S
Molecular Weight522.46 g/mol
Exact Mass521.11
IUPAC Name2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCCOc2c(Cl)cc(/C=N/NC(=O)Cc3nnc(N)s3)cc2Cl)cc1
InChIInChI=1S/C23H25Cl2N5O3S/c1-23(2,3)15-4-6-16(7-5-15)32-8-9-33-21-17(24)10-14(11-18(21)25)13-27-28-19(31)12-20-29-30-22(26)34-20/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,26,30)(H,28,31)/b27-13+
InChIKeySXQFYRGQOUMNKE-UVHMKAGCSA-N
XLogP4.88
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[3,5-dichloro-4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 6092906
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 6881380
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6875423
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 6883669
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 1419519
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(3-hydroxyphenyl)methylideneamino]acetamide
CID 714368
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 6883762
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5349866
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 3742199
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 5339960
1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea
CID 6883668
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 5409751

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide?
The IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide (CID 6881785) is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide is CC(C)(C)c1ccc(OCCOc2c(Cl)cc(/C=N/NC(=O)Cc3nnc(N)s3)cc2Cl)cc1.
What is the InChIKey of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide?
The InChIKey is SXQFYRGQOUMNKE-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3S/c1-23(2,3)15-4-6-16(7-5-15)32-8-9-33-21-17(24)10-14(11-18(21)25)13-27-28-19(31)12-20-29-30-22(26)34-20/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,26,30)(H,28,31)/b27-13+.
What are the key properties of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide?
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide has a molecular weight of 522.46 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide is sourced from PubChem (CID 6881785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).