N'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide

C15H24N4O3S — CID 7685468

IUPACN'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide
SMILESCOCCCNC(=O)C(=O)Nc1c2c(nn1C(C)(C)C)CSC2
InChIInChI=1S/C15H24N4O3S/c1-15(2,3)19-12(10-8-23-9-11(10)18-19)17-14(21)13(20)16-6-5-7-22-4/h5-9H2,1-4H3,(H,16,20)(H,17,21)
InChIKeyNIWBNAGDOGEWBK-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.48
Rot. Bonds5

About N'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide

N'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide (PubChem CID 7685468) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is N'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide.

Molecular Properties

Compound NameN'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide
PubChem CID7685468
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC NameN'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide
SMILESCOCCCNC(=O)C(=O)Nc1c2c(nn1C(C)(C)C)CSC2
InChIInChI=1S/C15H24N4O3S/c1-15(2,3)19-12(10-8-23-9-11(10)18-19)17-14(21)13(20)16-6-5-7-22-4/h5-9H2,1-4H3,(H,16,20)(H,17,21)
InChIKeyNIWBNAGDOGEWBK-UHFFFAOYSA-N
XLogP1.48
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide?
The IUPAC name of N'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide (CID 7685468) is N'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide.
What is the SMILES notation for N'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide?
The canonical SMILES for N'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide is COCCCNC(=O)C(=O)Nc1c2c(nn1C(C)(C)C)CSC2.
What is the InChIKey of N'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide?
The InChIKey is NIWBNAGDOGEWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-15(2,3)19-12(10-8-23-9-11(10)18-19)17-14(21)13(20)16-6-5-7-22-4/h5-9H2,1-4H3,(H,16,20)(H,17,21).
What are the key properties of N'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide?
N'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide has a molecular weight of 340.45 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-methoxypropyl)oxamide is sourced from PubChem (CID 7685468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).