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

C22H27N5O4S — CID 18345048

IUPACtert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate
SMILESCC(C)CC(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27N5O4S/c1-12(2)11-15(19(30)31-22(3,4)5)24-20-26-27-21(32-20)25-18(29)14-9-8-13-7-6-10-23-16(13)17(14)28/h6-10,12,15,28H,11H2,1-5H3,(H,24,26)(H,25,27,29)
InChIKeyGCKILXPEUCUCCE-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.21
Rot. Bonds7

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

tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate (PubChem CID 18345048) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate
PubChem CID18345048
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Nametert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate
SMILESCC(C)CC(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27N5O4S/c1-12(2)11-15(19(30)31-22(3,4)5)24-20-26-27-21(32-20)25-18(29)14-9-8-13-7-6-10-23-16(13)17(14)28/h6-10,12,15,28H,11H2,1-5H3,(H,24,26)(H,25,27,29)
InChIKeyGCKILXPEUCUCCE-UHFFFAOYSA-N
XLogP4.21
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]-4-methylpentanoate?
The IUPAC name of tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate (CID 18345048) is tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate is CC(C)CC(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate?
The InChIKey is GCKILXPEUCUCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-12(2)11-15(19(30)31-22(3,4)5)24-20-26-27-21(32-20)25-18(29)14-9-8-13-7-6-10-23-16(13)17(14)28/h6-10,12,15,28H,11H2,1-5H3,(H,24,26)(H,25,27,29).
What are the key properties of tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate?
tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate has a molecular weight of 457.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]-4-methylpentanoate is sourced from PubChem (CID 18345048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).