2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide

C17H24N4O3S2 — CID 8523069

IUPAC2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide
SMILESCCCn1c(SCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)n[nH]c1=O
InChIInChI=1S/C17H24N4O3S2/c1-5-8-21-15(24)19-20-16(21)25-10-12(22)13-7-6-11(26-13)9-18-14(23)17(2,3)4/h6-7H,5,8-10H2,1-4H3,(H,18,23)(H,19,24)
InChIKeyOUIJVHRRFFRUQB-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.68
Rot. Bonds8

About 2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide

2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide (PubChem CID 8523069) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide
PubChem CID8523069
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC Name2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide
SMILESCCCn1c(SCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)n[nH]c1=O
InChIInChI=1S/C17H24N4O3S2/c1-5-8-21-15(24)19-20-16(21)25-10-12(22)13-7-6-11(26-13)9-18-14(23)17(2,3)4/h6-7H,5,8-10H2,1-4H3,(H,18,23)(H,19,24)
InChIKeyOUIJVHRRFFRUQB-UHFFFAOYSA-N
XLogP2.68
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide (CID 8523069) is 2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide is CCCn1c(SCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)n[nH]c1=O.
What is the InChIKey of 2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide?
The InChIKey is OUIJVHRRFFRUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-5-8-21-15(24)19-20-16(21)25-10-12(22)13-7-6-11(26-13)9-18-14(23)17(2,3)4/h6-7H,5,8-10H2,1-4H3,(H,18,23)(H,19,24).
What are the key properties of 2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide?
2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide has a molecular weight of 396.54 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]propanamide is sourced from PubChem (CID 8523069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).