N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide

C21H14N6O4S — CID 18345040

IUPACN-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide
SMILESN#CC(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N6O4S/c22-9-14(12-4-6-15-16(8-12)31-10-30-15)24-20-26-27-21(32-20)25-19(29)13-5-3-11-2-1-7-23-17(11)18(13)28/h1-8,14,28H,10H2,(H,24,26)(H,25,27,29)
InChIKeyHOCAQPOJURUZQK-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.45
Rot. Bonds5

About N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide

N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide (PubChem CID 18345040) has the molecular formula C21H14N6O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide
PubChem CID18345040
Molecular FormulaC21H14N6O4S
Molecular Weight446.45 g/mol
Exact Mass446.08
IUPAC NameN-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide
SMILESN#CC(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N6O4S/c22-9-14(12-4-6-15-16(8-12)31-10-30-15)24-20-26-27-21(32-20)25-19(29)13-5-3-11-2-1-7-23-17(11)18(13)28/h1-8,14,28H,10H2,(H,24,26)(H,25,27,29)
InChIKeyHOCAQPOJURUZQK-UHFFFAOYSA-N
XLogP3.45
TPSA142.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide?
The IUPAC name of N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide (CID 18345040) is N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide.
What is the SMILES notation for N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide?
The canonical SMILES for N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide is N#CC(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide?
The InChIKey is HOCAQPOJURUZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O4S/c22-9-14(12-4-6-15-16(8-12)31-10-30-15)24-20-26-27-21(32-20)25-19(29)13-5-3-11-2-1-7-23-17(11)18(13)28/h1-8,14,28H,10H2,(H,24,26)(H,25,27,29).
What are the key properties of N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide?
N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide is sourced from PubChem (CID 18345040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).