N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide

C23H30N6O3S — CID 142039145

IUPACN-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide
SMILES[H]/N=C(CNc1nc(C)cn(C(CC)C(=O)NCC(=O)CSCc2ccccc2)c1=O)\C(C)=N\[H]
InChIInChI=1S/C23H30N6O3S/c1-4-20(22(31)27-10-18(30)14-33-13-17-8-6-5-7-9-17)29-12-15(2)28-21(23(29)32)26-11-19(25)16(3)24/h5-9,12,20,24-25H,4,10-11,13-14H2,1-3H3,(H,26,28)(H,27,31)/b24-16+,25-19-
InChIKeyCWZVZMVGXLVLLJ-SDYLALEWSA-N
MW470.60 g/mol
LogP2.59
Rot. Bonds13

About N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide

N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide (PubChem CID 142039145) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide
PubChem CID142039145
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC NameN-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide
SMILES[H]/N=C(CNc1nc(C)cn(C(CC)C(=O)NCC(=O)CSCc2ccccc2)c1=O)\C(C)=N\[H]
InChIInChI=1S/C23H30N6O3S/c1-4-20(22(31)27-10-18(30)14-33-13-17-8-6-5-7-9-17)29-12-15(2)28-21(23(29)32)26-11-19(25)16(3)24/h5-9,12,20,24-25H,4,10-11,13-14H2,1-3H3,(H,26,28)(H,27,31)/b24-16+,25-19-
InChIKeyCWZVZMVGXLVLLJ-SDYLALEWSA-N
XLogP2.59
TPSA140.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide?
The IUPAC name of N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide (CID 142039145) is N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide.
What is the SMILES notation for N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide?
The canonical SMILES for N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide is [H]/N=C(CNc1nc(C)cn(C(CC)C(=O)NCC(=O)CSCc2ccccc2)c1=O)\C(C)=N\[H].
What is the InChIKey of N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide?
The InChIKey is CWZVZMVGXLVLLJ-SDYLALEWSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-4-20(22(31)27-10-18(30)14-33-13-17-8-6-5-7-9-17)29-12-15(2)28-21(23(29)32)26-11-19(25)16(3)24/h5-9,12,20,24-25H,4,10-11,13-14H2,1-3H3,(H,26,28)(H,27,31)/b24-16+,25-19-.
What are the key properties of N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide?
N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide has a molecular weight of 470.60 g/mol, XLogP of 2.59, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide is sourced from PubChem (CID 142039145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).