N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline

C26H29ClN4O3S — CID 171645712

IUPACN-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline
SMILESCC(C)(C)n1cc(NC=O)cn1.CCc1ccc(Oc2ccnc3ccc(S(C)=O)cc23)c(Cl)c1
InChIInChI=1S/C18H16ClNO2S.C8H13N3O/c1-3-12-4-7-18(15(19)10-12)22-17-8-9-20-16-6-5-13(23(2)21)11-14(16)17;1-8(2,3)11-5-7(4-10-11)9-6-12/h4-11H,3H2,1-2H3;4-6H,1-3H3,(H,9,12)
InChIKeyXLRHZXQTEBDSGY-UHFFFAOYSA-N
MW513.06 g/mol
LogP6.19
Rot. Bonds6

About N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline

N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline (PubChem CID 171645712) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline
PubChem CID171645712
Molecular FormulaC26H29ClN4O3S
Molecular Weight513.06 g/mol
Exact Mass512.16
IUPAC NameN-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline
SMILESCC(C)(C)n1cc(NC=O)cn1.CCc1ccc(Oc2ccnc3ccc(S(C)=O)cc23)c(Cl)c1
InChIInChI=1S/C18H16ClNO2S.C8H13N3O/c1-3-12-4-7-18(15(19)10-12)22-17-8-9-20-16-6-5-13(23(2)21)11-14(16)17;1-8(2,3)11-5-7(4-10-11)9-6-12/h4-11H,3H2,1-2H3;4-6H,1-3H3,(H,9,12)
InChIKeyXLRHZXQTEBDSGY-UHFFFAOYSA-N
XLogP6.19
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline
CID 171645788
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid
CID 178032240
1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane
CID 171646252
2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032355
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032267
N-(1-tert-butylpyrazol-4-yl)-2-[3-chloro-4-(6-piperidin-4-yloxyquinolin-4-yl)oxyphenyl]acetamide
CID 171645468
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(R)-pyridin-2-ylmethylsulfinyl]quinolin-4-yl]oxyphenyl]acetamide
CID 178032460
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyrazin-2-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032435
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
CID 178032385
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032287
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide
CID 171646240
1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide
CID 171645405

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline (CID 171645712) is N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline is CC(C)(C)n1cc(NC=O)cn1.CCc1ccc(Oc2ccnc3ccc(S(C)=O)cc23)c(Cl)c1.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline?
The InChIKey is XLRHZXQTEBDSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S.C8H13N3O/c1-3-12-4-7-18(15(19)10-12)22-17-8-9-20-16-6-5-13(23(2)21)11-14(16)17;1-8(2,3)11-5-7(4-10-11)9-6-12/h4-11H,3H2,1-2H3;4-6H,1-3H3,(H,9,12).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline?
N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline has a molecular weight of 513.06 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline is sourced from PubChem (CID 171645712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).