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

C18H21N5O2S — CID 164573651

IUPAC2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
SMILESCc1cc(SN(C)CC(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(C)c2c1
InChIInChI=1S/C18H21N5O2S/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/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21)
InChIKeyHBKQDVLRGQBLKP-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.46
Rot. Bonds5

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

2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide (PubChem CID 164573651) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
PubChem CID164573651
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
SMILESCc1cc(SN(C)CC(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(C)c2c1
InChIInChI=1S/C18H21N5O2S/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/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21)
InChIKeyHBKQDVLRGQBLKP-UHFFFAOYSA-N
XLogP2.46
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.46
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?
The IUPAC name of 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide (CID 164573651) is 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide is 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?
The InChIKey is HBKQDVLRGQBLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/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/h5-9H,10H2,1-4H3,(H,19,24)(H,20,21).
What are the key properties of 2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide?
2-[(3,5-dimethyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide has a molecular weight of 371.47 g/mol, XLogP of 2.46, 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 is sourced from PubChem (CID 164573651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).