N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide

C20H17N5O4S2 — CID 20970989

IUPACN-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CNS(=O)(=O)c3cccc4cccnc34)s2)cc1
InChIInChI=1S/C20H17N5O4S2/c1-29-15-9-7-14(8-10-15)23-19(26)20-25-24-17(30-20)12-22-31(27,28)16-6-2-4-13-5-3-11-21-18(13)16/h2-11,22H,12H2,1H3,(H,23,26)
InChIKeyQZAIZXUNVFHBFF-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.83
Rot. Bonds7

About N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 20970989) has the molecular formula C20H17N5O4S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID20970989
Molecular FormulaC20H17N5O4S2
Molecular Weight455.52 g/mol
Exact Mass455.07
IUPAC NameN-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CNS(=O)(=O)c3cccc4cccnc34)s2)cc1
InChIInChI=1S/C20H17N5O4S2/c1-29-15-9-7-14(8-10-15)23-19(26)20-25-24-17(30-20)12-22-31(27,28)16-6-2-4-13-5-3-11-21-18(13)16/h2-11,22H,12H2,1H3,(H,23,26)
InChIKeyQZAIZXUNVFHBFF-UHFFFAOYSA-N
XLogP2.83
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100281
5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100304
N-(4-fluorophenyl)-5-[[(2-fluorophenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100251
5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100358
5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100253
5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36584053
N-[4-(quinolin-8-ylsulfonylamino)phenyl]acetamide
CID 2443922
5-[(2-fluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52563359
[3-(quinolin-8-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 73133213
N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100271
[4-(quinolin-8-ylsulfonylamino)phenyl] propanoate
CID 59635021
N-(4-methoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 36576392

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 20970989) is N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CNS(=O)(=O)c3cccc4cccnc34)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QZAIZXUNVFHBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S2/c1-29-15-9-7-14(8-10-15)23-19(26)20-25-24-17(30-20)12-22-31(27,28)16-6-2-4-13-5-3-11-21-18(13)16/h2-11,22H,12H2,1H3,(H,23,26).
What are the key properties of N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 20970989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).