N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide

C13H20N6O3S — CID 119040477

IUPACN-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide
SMILESCCCN(C(=O)CCSc1nnnn1C)C1CC(=O)N(C)C1=O
InChIInChI=1S/C13H20N6O3S/c1-4-6-19(9-8-11(21)17(2)12(9)22)10(20)5-7-23-13-14-15-16-18(13)3/h9H,4-8H2,1-3H3
InChIKeyGWXYYMUPTQGWST-UHFFFAOYSA-N
MW340.41 g/mol
LogP-0.31
Rot. Bonds7

About N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide

N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide (PubChem CID 119040477) has the molecular formula C13H20N6O3S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide.

Molecular Properties

Compound NameN-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide
PubChem CID119040477
Molecular FormulaC13H20N6O3S
Molecular Weight340.41 g/mol
Exact Mass340.13
IUPAC NameN-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide
SMILESCCCN(C(=O)CCSc1nnnn1C)C1CC(=O)N(C)C1=O
InChIInChI=1S/C13H20N6O3S/c1-4-6-19(9-8-11(21)17(2)12(9)22)10(20)5-7-23-13-14-15-16-18(13)3/h9H,4-8H2,1-3H3
InChIKeyGWXYYMUPTQGWST-UHFFFAOYSA-N
XLogP-0.31
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide?
The IUPAC name of N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide (CID 119040477) is N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide.
What is the SMILES notation for N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide?
The canonical SMILES for N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide is CCCN(C(=O)CCSc1nnnn1C)C1CC(=O)N(C)C1=O.
What is the InChIKey of N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide?
The InChIKey is GWXYYMUPTQGWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O3S/c1-4-6-19(9-8-11(21)17(2)12(9)22)10(20)5-7-23-13-14-15-16-18(13)3/h9H,4-8H2,1-3H3.
What are the key properties of N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide?
N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide has a molecular weight of 340.41 g/mol, XLogP of -0.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-(1-methyltetrazol-5-yl)sulfanyl-N-propylpropanamide is sourced from PubChem (CID 119040477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).