N-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine

C20H27N3O3S2 — CID 100654273

IUPACN-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccc(CN(Cc2ccco2)Cc2c(C)nn(CCS(C)(=O)=O)c2C)s1
InChIInChI=1S/C20H27N3O3S2/c1-15-7-8-19(27-15)13-22(12-18-6-5-10-26-18)14-20-16(2)21-23(17(20)3)9-11-28(4,24)25/h5-8,10H,9,11-14H2,1-4H3
InChIKeyDUVYBHHLWUWBQQ-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.71
Rot. Bonds9

About N-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine

N-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine (PubChem CID 100654273) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
PubChem CID100654273
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC NameN-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccc(CN(Cc2ccco2)Cc2c(C)nn(CCS(C)(=O)=O)c2C)s1
InChIInChI=1S/C20H27N3O3S2/c1-15-7-8-19(27-15)13-22(12-18-6-5-10-26-18)14-20-16(2)21-23(17(20)3)9-11-28(4,24)25/h5-8,10H,9,11-14H2,1-4H3
InChIKeyDUVYBHHLWUWBQQ-UHFFFAOYSA-N
XLogP3.71
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine?
The IUPAC name of N-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine (CID 100654273) is N-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine.
What is the SMILES notation for N-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine?
The canonical SMILES for N-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine is Cc1ccc(CN(Cc2ccco2)Cc2c(C)nn(CCS(C)(=O)=O)c2C)s1.
What is the InChIKey of N-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine?
The InChIKey is DUVYBHHLWUWBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-15-7-8-19(27-15)13-22(12-18-6-5-10-26-18)14-20-16(2)21-23(17(20)3)9-11-28(4,24)25/h5-8,10H,9,11-14H2,1-4H3.
What are the key properties of N-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine?
N-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine has a molecular weight of 421.59 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 100654273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).