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

C21H23N5O4S — CID 70162200

IUPACtert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1c1nnc(NC(=O)c2ccc3cccnc3c2O)s1
InChIInChI=1S/C21H23N5O4S/c1-21(2,3)30-18(29)14-7-5-11-26(14)20-25-24-19(31-20)23-17(28)13-9-8-12-6-4-10-22-15(12)16(13)27/h4,6,8-10,14,27H,5,7,11H2,1-3H3,(H,23,24,28)/t14-/m0/s1
InChIKeyDJOOBHTZEWWJRG-AWEZNQCLSA-N
MW441.51 g/mol
LogP3.35
Rot. Bonds4

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

tert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate (PubChem CID 70162200) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is tert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate
PubChem CID70162200
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Nametert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1c1nnc(NC(=O)c2ccc3cccnc3c2O)s1
InChIInChI=1S/C21H23N5O4S/c1-21(2,3)30-18(29)14-7-5-11-26(14)20-25-24-19(31-20)23-17(28)13-9-8-12-6-4-10-22-15(12)16(13)27/h4,6,8-10,14,27H,5,7,11H2,1-3H3,(H,23,24,28)/t14-/m0/s1
InChIKeyDJOOBHTZEWWJRG-AWEZNQCLSA-N
XLogP3.35
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate (CID 70162200) is tert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1c1nnc(NC(=O)c2ccc3cccnc3c2O)s1.
What is the InChIKey of tert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate?
The InChIKey is DJOOBHTZEWWJRG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-21(2,3)30-18(29)14-7-5-11-26(14)20-25-24-19(31-20)23-17(28)13-9-8-12-6-4-10-22-15(12)16(13)27/h4,6,8-10,14,27H,5,7,11H2,1-3H3,(H,23,24,28)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70162200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).