N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide

C18H16ClFN4OS — CID 172630085

IUPACN-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide
SMILESCn1cc(-c2cc(NC(=O)Cc3cccc(F)c3Cl)cc(SN)c2)cn1
InChIInChI=1S/C18H16ClFN4OS/c1-24-10-13(9-22-24)12-5-14(8-15(6-12)26-21)23-17(25)7-11-3-2-4-16(20)18(11)19/h2-6,8-10H,7,21H2,1H3,(H,23,25)
InChIKeyWIQBDONBHYLGCD-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.03
Rot. Bonds5

About N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide

N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide (PubChem CID 172630085) has the molecular formula C18H16ClFN4OS and a molecular weight of 390.87 g/mol. Its IUPAC name is N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide
PubChem CID172630085
Molecular FormulaC18H16ClFN4OS
Molecular Weight390.87 g/mol
Exact Mass390.07
IUPAC NameN-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide
SMILESCn1cc(-c2cc(NC(=O)Cc3cccc(F)c3Cl)cc(SN)c2)cn1
InChIInChI=1S/C18H16ClFN4OS/c1-24-10-13(9-22-24)12-5-14(8-15(6-12)26-21)23-17(25)7-11-3-2-4-16(20)18(11)19/h2-6,8-10H,7,21H2,1H3,(H,23,25)
InChIKeyWIQBDONBHYLGCD-UHFFFAOYSA-N
XLogP4.03
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.03
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-chloro-4-fluorophenyl)acetamide
CID 172630069
N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-pyridin-2-ylacetamide
CID 172630072
N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chlorophenyl)-2,2-difluoroacetamide
CID 172630073
2-(2-chlorophenyl)-N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]acetamide;formamide
CID 172629982
N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-1-fluorocyclohexane-1-carboxamide
CID 172630040
2-(2-chloro-3-fluorophenyl)-N-pyridin-4-ylacetamide
CID 166927626
4-amino-N-[3-(1-methylpyrazol-4-yl)phenyl]butanamide
CID 110479939
N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide
CID 110477397
2-(2-chloro-6-fluorophenyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
CID 119105107
N-[6-(N-acetylanilino)pyridazin-4-yl]-2-(2-chloro-3-fluorophenyl)acetamide
CID 162428219
N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
CID 61384600
2-(2-chlorophenyl)-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-sulfamoylphenyl]acetamide
CID 134588333

Frequently Asked Questions

What is the IUPAC name of N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide?
The IUPAC name of N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide (CID 172630085) is N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide.
What is the SMILES notation for N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide?
The canonical SMILES for N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide is Cn1cc(-c2cc(NC(=O)Cc3cccc(F)c3Cl)cc(SN)c2)cn1.
What is the InChIKey of N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide?
The InChIKey is WIQBDONBHYLGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4OS/c1-24-10-13(9-22-24)12-5-14(8-15(6-12)26-21)23-17(25)7-11-3-2-4-16(20)18(11)19/h2-6,8-10H,7,21H2,1H3,(H,23,25).
What are the key properties of N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide?
N-[3-aminosulfanyl-5-(1-methylpyrazol-4-yl)phenyl]-2-(2-chloro-3-fluorophenyl)acetamide has a molecular weight of 390.87 g/mol, XLogP of 4.03, 5 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]-2-(2-chloro-3-fluorophenyl)acetamide is sourced from PubChem (CID 172630085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).