2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide

C16H24N8O4S2 — CID 3983742

IUPAC2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)C(=O)Nc1nnc(CCN(CCc2nnc(NC(=O)C(C)C)s2)[N+](=O)[O-])s1
InChIInChI=1S/C16H24N8O4S2/c1-9(2)13(25)17-15-21-19-11(29-15)5-7-23(24(27)28)8-6-12-20-22-16(30-12)18-14(26)10(3)4/h9-10H,5-8H2,1-4H3,(H,17,21,25)(H,18,22,26)
InChIKeyIOTHBHXXCQYOIA-UHFFFAOYSA-N
MW456.55 g/mol
LogP1.86
Rot. Bonds11

About 2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide

2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 3983742) has the molecular formula C16H24N8O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID3983742
Molecular FormulaC16H24N8O4S2
Molecular Weight456.55 g/mol
Exact Mass456.14
IUPAC Name2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)C(=O)Nc1nnc(CCN(CCc2nnc(NC(=O)C(C)C)s2)[N+](=O)[O-])s1
InChIInChI=1S/C16H24N8O4S2/c1-9(2)13(25)17-15-21-19-11(29-15)5-7-23(24(27)28)8-6-12-20-22-16(30-12)18-14(26)10(3)4/h9-10H,5-8H2,1-4H3,(H,17,21,25)(H,18,22,26)
InChIKeyIOTHBHXXCQYOIA-UHFFFAOYSA-N
XLogP1.86
TPSA156.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 3983742) is 2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide is CC(C)C(=O)Nc1nnc(CCN(CCc2nnc(NC(=O)C(C)C)s2)[N+](=O)[O-])s1.
What is the InChIKey of 2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is IOTHBHXXCQYOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8O4S2/c1-9(2)13(25)17-15-21-19-11(29-15)5-7-23(24(27)28)8-6-12-20-22-16(30-12)18-14(26)10(3)4/h9-10H,5-8H2,1-4H3,(H,17,21,25)(H,18,22,26).
What are the key properties of 2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 456.55 g/mol, XLogP of 1.86, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[2-[2-[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl-nitroamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 3983742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).