N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide

C17H21FN4OS — CID 172630040

IUPACN-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide
SMILESCn1cc(-c2cc(NC(=O)C3(F)CCCCC3)cc(SN)c2)cn1
InChIInChI=1S/C17H21FN4OS/c1-22-11-13(10-20-22)12-7-14(9-15(8-12)24-19)21-16(23)17(18)5-3-2-4-6-17/h7-11H,2-6,19H2,1H3,(H,21,23)
InChIKeyHLENJVCXFHRAHH-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.66
Rot. Bonds4

About N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide

N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide (PubChem CID 172630040) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide
PubChem CID172630040
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC NameN-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide
SMILESCn1cc(-c2cc(NC(=O)C3(F)CCCCC3)cc(SN)c2)cn1
InChIInChI=1S/C17H21FN4OS/c1-22-11-13(10-20-22)12-7-14(9-15(8-12)24-19)21-16(23)17(18)5-3-2-4-6-17/h7-11H,2-6,19H2,1H3,(H,21,23)
InChIKeyHLENJVCXFHRAHH-UHFFFAOYSA-N
XLogP3.66
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide
CID 172630073
N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
CID 172630069
N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide
CID 172630085
N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-pyridin-2-ylacetamide
CID 172630072
1-amino-N-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 65465915
N-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane-2-carboxamide
CID 127865471
4-fluoro-1-(2-methylpropyl)-N-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]piperidine-4-carboxamide
CID 138590605
methyl N-[3-(1-methylpyrazol-4-yl)phenyl]carbamate
CID 110477766
1-[(1-methylpyrazol-4-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62096249
S-(1-methylpyrazol-4-yl)thiohydroxylamine
CID 134606246
1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 61197194
N-(1-methylpyrazol-4-yl)-2-azaspiro[5.6]dodecane-2-carboxamide
CID 71992760

Frequently Asked Questions

What is the IUPAC name of N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide?
The IUPAC name of N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide (CID 172630040) is N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide is Cn1cc(-c2cc(NC(=O)C3(F)CCCCC3)cc(SN)c2)cn1.
What is the InChIKey of N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide?
The InChIKey is HLENJVCXFHRAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-22-11-13(10-20-22)12-7-14(9-15(8-12)24-19)21-16(23)17(18)5-3-2-4-6-17/h7-11H,2-6,19H2,1H3,(H,21,23).
What are the key properties of N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide?
N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 172630040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).