N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide

C21H30N6O4S — CID 155052363

IUPACN-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide
SMILESCOC(c1cnc(C)cn1)C(C)S(=O)Nc1nnc(C2COCCO2)n1C1(C2CC2)CC1
InChIInChI=1S/C21H30N6O4S/c1-13-10-23-16(11-22-13)18(29-3)14(2)32(28)26-20-25-24-19(17-12-30-8-9-31-17)27(20)21(6-7-21)15-4-5-15/h10-11,14-15,17-18H,4-9,12H2,1-3H3,(H,25,26)
InChIKeyCOWHJINKNWQHMB-UHFFFAOYSA-N
MW462.58 g/mol
LogP2.22
Rot. Bonds9

About N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide

N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide (PubChem CID 155052363) has the molecular formula C21H30N6O4S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide.

Molecular Properties

Compound NameN-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide
PubChem CID155052363
Molecular FormulaC21H30N6O4S
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC NameN-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide
SMILESCOC(c1cnc(C)cn1)C(C)S(=O)Nc1nnc(C2COCCO2)n1C1(C2CC2)CC1
InChIInChI=1S/C21H30N6O4S/c1-13-10-23-16(11-22-13)18(29-3)14(2)32(28)26-20-25-24-19(17-12-30-8-9-31-17)27(20)21(6-7-21)15-4-5-15/h10-11,14-15,17-18H,4-9,12H2,1-3H3,(H,25,26)
InChIKeyCOWHJINKNWQHMB-UHFFFAOYSA-N
XLogP2.22
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide?
The IUPAC name of N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide (CID 155052363) is N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide.
What is the SMILES notation for N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide?
The canonical SMILES for N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide is COC(c1cnc(C)cn1)C(C)S(=O)Nc1nnc(C2COCCO2)n1C1(C2CC2)CC1.
What is the InChIKey of N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide?
The InChIKey is COWHJINKNWQHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4S/c1-13-10-23-16(11-22-13)18(29-3)14(2)32(28)26-20-25-24-19(17-12-30-8-9-31-17)27(20)21(6-7-21)15-4-5-15/h10-11,14-15,17-18H,4-9,12H2,1-3H3,(H,25,26).
What are the key properties of N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide?
N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide has a molecular weight of 462.58 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyclopropylcyclopropyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide is sourced from PubChem (CID 155052363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).