N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide

C19H26N8O3S — CID 121231511

IUPACN-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide
SMILESCCC1(CCCc2cn(CCCNC(=O)Cc3cnc[nH]3)nn2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C19H26N8O3S/c1-2-19(16(29)23-18(31)24-17(19)30)6-3-5-13-11-27(26-25-13)8-4-7-21-15(28)9-14-10-20-12-22-14/h10-12H,2-9H2,1H3,(H,20,22)(H,21,28)(H2,23,24,29,30,31)
InChIKeyDNCZJQGNOZPICF-UHFFFAOYSA-N
MW446.54 g/mol
LogP0.00
Rot. Bonds11

About N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide

N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide (PubChem CID 121231511) has the molecular formula C19H26N8O3S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide
PubChem CID121231511
Molecular FormulaC19H26N8O3S
Molecular Weight446.54 g/mol
Exact Mass446.18
IUPAC NameN-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide
SMILESCCC1(CCCc2cn(CCCNC(=O)Cc3cnc[nH]3)nn2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C19H26N8O3S/c1-2-19(16(29)23-18(31)24-17(19)30)6-3-5-13-11-27(26-25-13)8-4-7-21-15(28)9-14-10-20-12-22-14/h10-12H,2-9H2,1H3,(H,20,22)(H,21,28)(H2,23,24,29,30,31)
InChIKeyDNCZJQGNOZPICF-UHFFFAOYSA-N
XLogP0.00
TPSA146.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide?
The IUPAC name of N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide (CID 121231511) is N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide.
What is the SMILES notation for N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide?
The canonical SMILES for N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide is CCC1(CCCc2cn(CCCNC(=O)Cc3cnc[nH]3)nn2)C(=O)NC(=S)NC1=O.
What is the InChIKey of N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide?
The InChIKey is DNCZJQGNOZPICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O3S/c1-2-19(16(29)23-18(31)24-17(19)30)6-3-5-13-11-27(26-25-13)8-4-7-21-15(28)9-14-10-20-12-22-14/h10-12H,2-9H2,1H3,(H,20,22)(H,21,28)(H2,23,24,29,30,31).
What are the key properties of N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide?
N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide has a molecular weight of 446.54 g/mol, XLogP of 0.00, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]-2-(1H-imidazol-5-yl)acetamide is sourced from PubChem (CID 121231511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).