2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane

C20H27N5O2S — CID 164573650

IUPAC2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane
SMILESCC.Cc1cc(SN(C)CC(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(C)c2c1
InChIInChI=1S/C18H21N5O2S.C2H6/c1-11-7-14-12(2)20-21-18(14)15(8-11)26-23(4)10-16(24)19-13-5-6-22(3)17(25)9-13;1-2/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21);1-2H3
InChIKeyWLBQHDNRXLULCK-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.48
Rot. Bonds5

About 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane

2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane (PubChem CID 164573650) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane.

Molecular Properties

Compound Name2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane
PubChem CID164573650
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane
SMILESCC.Cc1cc(SN(C)CC(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(C)c2c1
InChIInChI=1S/C18H21N5O2S.C2H6/c1-11-7-14-12(2)20-21-18(14)15(8-11)26-23(4)10-16(24)19-13-5-6-22(3)17(25)9-13;1-2/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21);1-2H3
InChIKeyWLBQHDNRXLULCK-UHFFFAOYSA-N
XLogP3.48
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane?
The IUPAC name of 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane (CID 164573650) is 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane.
What is the SMILES notation for 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane?
The canonical SMILES for 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane is CC.Cc1cc(SN(C)CC(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(C)c2c1.
What is the InChIKey of 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane?
The InChIKey is WLBQHDNRXLULCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S.C2H6/c1-11-7-14-12(2)20-21-18(14)15(8-11)26-23(4)10-16(24)19-13-5-6-22(3)17(25)9-13;1-2/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21);1-2H3.
What are the key properties of 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane?
2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane has a molecular weight of 401.54 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;ethane is sourced from PubChem (CID 164573650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).