N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide

C42H50N6O5S3 — CID 12994423

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Sc3nnc(SCC(=O)Nc4ccc(NNC=O)cc4)s3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C42H50N6O5S3/c1-7-41(3,4)27-15-20-34(33(23-27)42(5,6)8-2)53-22-12-11-21-43-38(52)32-24-35(30-13-9-10-14-31(30)37(32)51)55-40-48-47-39(56-40)54-25-36(50)45-28-16-18-29(19-17-28)46-44-26-49/h9-10,13-20,23-24,26,46,51H,7-8,11-12,21-22,25H2,1-6H3,(H,43,52)(H,44,49)(H,45,50)
InChIKeyYZGRENIHVHPIAZ-UHFFFAOYSA-N
MW815.10 g/mol
LogP9.32
Rot. Bonds20

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide (PubChem CID 12994423) has the molecular formula C42H50N6O5S3 and a molecular weight of 815.10 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide
PubChem CID12994423
Molecular FormulaC42H50N6O5S3
Molecular Weight815.10 g/mol
Exact Mass814.30
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Sc3nnc(SCC(=O)Nc4ccc(NNC=O)cc4)s3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C42H50N6O5S3/c1-7-41(3,4)27-15-20-34(33(23-27)42(5,6)8-2)53-22-12-11-21-43-38(52)32-24-35(30-13-9-10-14-31(30)37(32)51)55-40-48-47-39(56-40)54-25-36(50)45-28-16-18-29(19-17-28)46-44-26-49/h9-10,13-20,23-24,26,46,51H,7-8,11-12,21-22,25H2,1-6H3,(H,43,52)(H,44,49)(H,45,50)
InChIKeyYZGRENIHVHPIAZ-UHFFFAOYSA-N
XLogP9.32
TPSA154.57 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.10
LogP ≤ 59.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide with MolForge

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Related Compounds

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
CID 14028667
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
CID 91696288
4-[(4-acetamidophenyl)sulfonylamino]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 12525040
4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 20528643
4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 3023309
CID 173453133
CID 173453133
2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide
CID 3856238
2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide
CID 3856239
(3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine)
CID 5485938
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
CID 2378209
4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide
CID 20657504
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737614

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide (CID 12994423) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Sc3nnc(SCC(=O)Nc4ccc(NNC=O)cc4)s3)c3ccccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is YZGRENIHVHPIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O5S3/c1-7-41(3,4)27-15-20-34(33(23-27)42(5,6)8-2)53-22-12-11-21-43-38(52)32-24-35(30-13-9-10-14-31(30)37(32)51)55-40-48-47-39(56-40)54-25-36(50)45-28-16-18-29(19-17-28)46-44-26-49/h9-10,13-20,23-24,26,46,51H,7-8,11-12,21-22,25H2,1-6H3,(H,43,52)(H,44,49)(H,45,50).
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 815.10 g/mol, XLogP of 9.32, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[5-[2-[4-(2-formylhydrazinyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 12994423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).