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

C20H15N5O4S — CID 18372575

IUPACN-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide
SMILESO=C(Nc1nnc(NCc2ccc3c(c2)OCO3)s1)c1ccc2cccnc2c1O
InChIInChI=1S/C20H15N5O4S/c26-17-13(5-4-12-2-1-7-21-16(12)17)18(27)23-20-25-24-19(30-20)22-9-11-3-6-14-15(8-11)29-10-28-14/h1-8,26H,9-10H2,(H,22,24)(H,23,25,27)
InChIKeyBFQBUUHJROMQCT-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.38
Rot. Bonds5

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

N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide (PubChem CID 18372575) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide
PubChem CID18372575
Molecular FormulaC20H15N5O4S
Molecular Weight421.44 g/mol
Exact Mass421.08
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide
SMILESO=C(Nc1nnc(NCc2ccc3c(c2)OCO3)s1)c1ccc2cccnc2c1O
InChIInChI=1S/C20H15N5O4S/c26-17-13(5-4-12-2-1-7-21-16(12)17)18(27)23-20-25-24-19(30-20)22-9-11-3-6-14-15(8-11)29-10-28-14/h1-8,26H,9-10H2,(H,22,24)(H,23,25,27)
InChIKeyBFQBUUHJROMQCT-UHFFFAOYSA-N
XLogP3.38
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide (CID 18372575) is N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide is O=C(Nc1nnc(NCc2ccc3c(c2)OCO3)s1)c1ccc2cccnc2c1O.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide?
The InChIKey is BFQBUUHJROMQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S/c26-17-13(5-4-12-2-1-7-21-16(12)17)18(27)23-20-25-24-19(30-20)22-9-11-3-6-14-15(8-11)29-10-28-14/h1-8,26H,9-10H2,(H,22,24)(H,23,25,27).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide?
N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide is sourced from PubChem (CID 18372575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).