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

C27H26N6O4S — CID 18345046

IUPACtert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1c[nH]c2ccccc12)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1
InChIInChI=1S/C27H26N6O4S/c1-27(2,3)37-24(36)20(13-16-14-29-19-9-5-4-8-17(16)19)30-25-32-33-26(38-25)31-23(35)18-11-10-15-7-6-12-28-21(15)22(18)34/h4-12,14,20,29,34H,13H2,1-3H3,(H,30,32)(H,31,33,35)
InChIKeyNCWNRJXCCNNWAK-UHFFFAOYSA-N
MW530.61 g/mol
LogP4.89
Rot. Bonds7

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

tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 18345046) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID18345046
Molecular FormulaC27H26N6O4S
Molecular Weight530.61 g/mol
Exact Mass530.17
IUPAC Nametert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1c[nH]c2ccccc12)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1
InChIInChI=1S/C27H26N6O4S/c1-27(2,3)37-24(36)20(13-16-14-29-19-9-5-4-8-17(16)19)30-25-32-33-26(38-25)31-23(35)18-11-10-15-7-6-12-28-21(15)22(18)34/h4-12,14,20,29,34H,13H2,1-3H3,(H,30,32)(H,31,33,35)
InChIKeyNCWNRJXCCNNWAK-UHFFFAOYSA-N
XLogP4.89
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 54.89
H-Bond Donors ≤ 54
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]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate (CID 18345046) is tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate is CC(C)(C)OC(=O)C(Cc1c[nH]c2ccccc12)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]-3-(1H-indol-3-yl)propanoate?
The InChIKey is NCWNRJXCCNNWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4S/c1-27(2,3)37-24(36)20(13-16-14-29-19-9-5-4-8-17(16)19)30-25-32-33-26(38-25)31-23(35)18-11-10-15-7-6-12-28-21(15)22(18)34/h4-12,14,20,29,34H,13H2,1-3H3,(H,30,32)(H,31,33,35).
What are the key properties of tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate?
tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 530.61 g/mol, XLogP of 4.89, 7 rotatable bonds, 4 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]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 18345046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).