tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate

C29H35N5O6S — CID 18372625

IUPACtert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1.O
InChIInChI=1S/C29H33N5O5S.H2O/c1-28(2,3)38-19-12-9-17(10-13-19)16-21(25(37)39-29(4,5)6)31-26-33-34-27(40-26)32-24(36)20-14-11-18-8-7-15-30-22(18)23(20)35;/h7-15,21,35H,16H2,1-6H3,(H,31,33)(H,32,34,36);1H2
InChIKeyIIXLLFARWDVVLD-UHFFFAOYSA-N
MW581.70 g/mol
LogP4.76
Rot. Bonds8

About tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate

tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate (PubChem CID 18372625) has the molecular formula C29H35N5O6S and a molecular weight of 581.70 g/mol. Its IUPAC name is tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate
PubChem CID18372625
Molecular FormulaC29H35N5O6S
Molecular Weight581.70 g/mol
Exact Mass581.23
IUPAC Nametert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1.O
InChIInChI=1S/C29H33N5O5S.H2O/c1-28(2,3)38-19-12-9-17(10-13-19)16-21(25(37)39-29(4,5)6)31-26-33-34-27(40-26)32-24(36)20-14-11-18-8-7-15-30-22(18)23(20)35;/h7-15,21,35H,16H2,1-6H3,(H,31,33)(H,32,34,36);1H2
InChIKeyIIXLLFARWDVVLD-UHFFFAOYSA-N
XLogP4.76
TPSA167.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate with MolForge

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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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate?
The IUPAC name of tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate (CID 18372625) is tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate.
What is the SMILES notation for tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate?
The canonical SMILES for tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate is CC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1.O.
What is the InChIKey of tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate?
The InChIKey is IIXLLFARWDVVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S.H2O/c1-28(2,3)38-19-12-9-17(10-13-19)16-21(25(37)39-29(4,5)6)31-26-33-34-27(40-26)32-24(36)20-14-11-18-8-7-15-30-22(18)23(20)35;/h7-15,21,35H,16H2,1-6H3,(H,31,33)(H,32,34,36);1H2.
What are the key properties of tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate?
tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate has a molecular weight of 581.70 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate is sourced from PubChem (CID 18372625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).