tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate

C29H34N6O5S — CID 18372623

IUPACtert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate
SMILESCC(C)(C)OC(=O)C(CCCCNOCc1ccccc1)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1
InChIInChI=1S/C29H34N6O5S/c1-29(2,3)40-26(38)22(13-7-8-17-31-39-18-19-10-5-4-6-11-19)32-27-34-35-28(41-27)33-25(37)21-15-14-20-12-9-16-30-23(20)24(21)36/h4-6,9-12,14-16,22,31,36H,7-8,13,17-18H2,1-3H3,(H,32,34)(H,33,35,37)
InChIKeyOGPZFOXHNUKALH-UHFFFAOYSA-N
MW578.70 g/mol
LogP5.06
Rot. Bonds13

About tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate

tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate (PubChem CID 18372623) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate
PubChem CID18372623
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Nametert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate
SMILESCC(C)(C)OC(=O)C(CCCCNOCc1ccccc1)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1
InChIInChI=1S/C29H34N6O5S/c1-29(2,3)40-26(38)22(13-7-8-17-31-39-18-19-10-5-4-6-11-19)32-27-34-35-28(41-27)33-25(37)21-15-14-20-12-9-16-30-23(20)24(21)36/h4-6,9-12,14-16,22,31,36H,7-8,13,17-18H2,1-3H3,(H,32,34)(H,33,35,37)
InChIKeyOGPZFOXHNUKALH-UHFFFAOYSA-N
XLogP5.06
TPSA147.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate 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

tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylsulfanylbutanoate;methane
CID 158400869
tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate
CID 70162283
tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate;hydrate
CID 70162202
8-hydroxy-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]quinoline-7-carboxamide
CID 18345011
N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide;hydrochloride
CID 18372500
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
N-(3,3-diphenylpropyl)-8-hydroxyquinoline-7-carboxamide
CID 18372579
[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate
CID 169437028
tert-butyl 2-(benzylamino)decanoate
CID 162010682
benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate
CID 11953063
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 121250233
tert-butyl 2-acetamido-7-phenylmethoxyheptanoate
CID 131871303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate?
The IUPAC name of tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate (CID 18372623) is tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate.
What is the SMILES notation for tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate?
The canonical SMILES for tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate is CC(C)(C)OC(=O)C(CCCCNOCc1ccccc1)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1.
What is the InChIKey of tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate?
The InChIKey is OGPZFOXHNUKALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-29(2,3)40-26(38)22(13-7-8-17-31-39-18-19-10-5-4-6-11-19)32-27-34-35-28(41-27)33-25(37)21-15-14-20-12-9-16-30-23(20)24(21)36/h4-6,9-12,14-16,22,31,36H,7-8,13,17-18H2,1-3H3,(H,32,34)(H,33,35,37).
What are the key properties of tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate?
tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate has a molecular weight of 578.70 g/mol, XLogP of 5.06, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-6-(phenylmethoxyamino)hexanoate is sourced from PubChem (CID 18372623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).