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

C24H29N5O6S — CID 18345016

IUPACditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate
SMILESCC(C)(C)OC(=O)CC(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29N5O6S/c1-23(2,3)34-16(30)12-15(20(33)35-24(4,5)6)26-21-28-29-22(36-21)27-19(32)14-10-9-13-8-7-11-25-17(13)18(14)31/h7-11,15,31H,12H2,1-6H3,(H,26,28)(H,27,29,32)
InChIKeyRBIXNCXYKKIZFY-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.90
Rot. Bonds7

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

ditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate (PubChem CID 18345016) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is ditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate
PubChem CID18345016
Molecular FormulaC24H29N5O6S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Nameditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate
SMILESCC(C)(C)OC(=O)CC(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29N5O6S/c1-23(2,3)34-16(30)12-15(20(33)35-24(4,5)6)26-21-28-29-22(36-21)27-19(32)14-10-9-13-8-7-11-25-17(13)18(14)31/h7-11,15,31H,12H2,1-6H3,(H,26,28)(H,27,29,32)
InChIKeyRBIXNCXYKKIZFY-UHFFFAOYSA-N
XLogP3.90
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate?
The IUPAC name of ditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate (CID 18345016) is ditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate?
The canonical SMILES for ditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate is CC(C)(C)OC(=O)CC(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate?
The InChIKey is RBIXNCXYKKIZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6S/c1-23(2,3)34-16(30)12-15(20(33)35-24(4,5)6)26-21-28-29-22(36-21)27-19(32)14-10-9-13-8-7-11-25-17(13)18(14)31/h7-11,15,31H,12H2,1-6H3,(H,26,28)(H,27,29,32).
What are the key properties of ditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate?
ditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate has a molecular weight of 515.59 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate is sourced from PubChem (CID 18345016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).