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

C21H15ClN6O4S — CID 18372500

IUPACN-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide;hydrochloride
SMILESCl.N#CC(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N6O4S.ClH/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);1H
InChIKeyFUSIKAUVTBVVCG-UHFFFAOYSA-N
MW482.91 g/mol
LogP3.87
Rot. Bonds5

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

N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide;hydrochloride (PubChem CID 18372500) has the molecular formula C21H15ClN6O4S and a molecular weight of 482.91 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;hydrochloride.

Molecular Properties

Compound NameN-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide;hydrochloride
PubChem CID18372500
Molecular FormulaC21H15ClN6O4S
Molecular Weight482.91 g/mol
Exact Mass482.06
IUPAC NameN-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide;hydrochloride
SMILESCl.N#CC(Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N6O4S.ClH/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);1H
InChIKeyFUSIKAUVTBVVCG-UHFFFAOYSA-N
XLogP3.87
TPSA142.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(1,3-Benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid
CID 18344966
2-(1,3-Benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid
CID 18344967
N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide
CID 18345040
N-(1,3-benzodioxol-5-ylmethyl)-8-hydroxyquinoline-7-carboxamide
CID 18345044
Tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 18345047
N-[5-(1,3-benzodioxol-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide
CID 18362008
Tert-butyl 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate
CID 18372467
Tert-butyl 2-(1,3-benzodioxol-5-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetate
CID 18372530
N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide
CID 18372575
Methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate;hydrochloride
CID 18372578
8-hydroxy-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]quinoline-7-carboxamide;hydrochloride
CID 18372614
Tert-butyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrate
CID 18372625

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;hydrochloride?
The IUPAC name of N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide;hydrochloride (CID 18372500) is N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide;hydrochloride.
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;hydrochloride?
The canonical SMILES for N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is FUSIKAUVTBVVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O4S.ClH/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);1H.
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;hydrochloride?
N-[5-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]-1,3,4-thiadiazol-2-yl]-8-hydroxyquinoline-7-carboxamide;hydrochloride has a molecular weight of 482.91 g/mol, XLogP of 3.87, 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;hydrochloride is sourced from PubChem (CID 18372500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).