aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate

C22H27N3O3S — CID 162520932

IUPACaniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate
SMILESNc1ccccc1.O.O.O=C(Nc1ccc(S)cc1)c1ccc2ncccc2c1.[H][H].[H][H]
InChIInChI=1S/C16H12N2OS.C6H7N.2H2O.2H2/c19-16(18-13-4-6-14(20)7-5-13)12-3-8-15-11(10-12)2-1-9-17-15;7-6-4-2-1-3-5-6;;;;/h1-10,20H,(H,18,19);1-5H,7H2;2*1H2;2*1H
InChIKeyUWOPUNVTFKZXHD-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.89
Rot. Bonds2

About aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate

aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate (PubChem CID 162520932) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate.

Molecular Properties

Compound Nameaniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate
PubChem CID162520932
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Nameaniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate
SMILESNc1ccccc1.O.O.O=C(Nc1ccc(S)cc1)c1ccc2ncccc2c1.[H][H].[H][H]
InChIInChI=1S/C16H12N2OS.C6H7N.2H2O.2H2/c19-16(18-13-4-6-14(20)7-5-13)12-3-8-15-11(10-12)2-1-9-17-15;7-6-4-2-1-3-5-6;;;;/h1-10,20H,(H,18,19);1-5H,7H2;2*1H2;2*1H
InChIKeyUWOPUNVTFKZXHD-UHFFFAOYSA-N
XLogP3.89
TPSA131.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-iodophenyl)quinoline-6-carboxamide
CID 60723213
N-pyridin-4-ylquinoline-6-carboxamide
CID 53313330
N-quinolin-6-ylbenzamide
CID 833617
N-quinolin-6-yl-3-sulfanylbenzamide
CID 107028522
N-(3-amino-4-bromophenyl)quinoline-6-carboxamide
CID 79754299
6-amino-N-quinolin-6-ylpyridine-3-carboxamide
CID 62642214
N-(3-bromo-4-fluorophenyl)quinoline-6-carboxamide
CID 115661425
N-quinolin-6-yl-2H-benzotriazole-5-carboxamide
CID 60555981
2-hydrazinyl-N-quinolin-6-ylpyridine-4-carboxamide
CID 62640418
2-methyl-N-quinolin-6-yl-5-sulfanylbenzamide
CID 107028520
3,5-dibromo-N-quinolin-6-ylbenzamide
CID 107980427
N-(4-ethoxy-3-methylphenyl)quinoline-6-carboxamide
CID 86874562

Frequently Asked Questions

What is the IUPAC name of aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate?
The IUPAC name of aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate (CID 162520932) is aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate.
What is the SMILES notation for aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate?
The canonical SMILES for aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate is Nc1ccccc1.O.O.O=C(Nc1ccc(S)cc1)c1ccc2ncccc2c1.[H][H].[H][H].
What is the InChIKey of aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate?
The InChIKey is UWOPUNVTFKZXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS.C6H7N.2H2O.2H2/c19-16(18-13-4-6-14(20)7-5-13)12-3-8-15-11(10-12)2-1-9-17-15;7-6-4-2-1-3-5-6;;;;/h1-10,20H,(H,18,19);1-5H,7H2;2*1H2;2*1H.
What are the key properties of aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate?
aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate has a molecular weight of 413.54 g/mol, XLogP of 3.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate is sourced from PubChem (CID 162520932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).