N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine

C17H28N6OS2 — CID 56990164

IUPACN-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2N2CCN(C)CC2)o1
InChIInChI=1S/C17H28N6OS2/c1-21(2)12-14-4-5-15(24-14)13-25-11-6-18-16-17(20-26-19-16)23-9-7-22(3)8-10-23/h4-5H,6-13H2,1-3H3,(H,18,19)
InChIKeyBGTCMNUJFXEOLU-UHFFFAOYSA-N
MW396.59 g/mol
LogP2.29
Rot. Bonds9

About N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine (PubChem CID 56990164) has the molecular formula C17H28N6OS2 and a molecular weight of 396.59 g/mol. Its IUPAC name is N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine.

Molecular Properties

Compound NameN-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine
PubChem CID56990164
Molecular FormulaC17H28N6OS2
Molecular Weight396.59 g/mol
Exact Mass396.18
IUPAC NameN-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine
SMILESCN(C)Cc1ccc(CSCCNc2nsnc2N2CCN(C)CC2)o1
InChIInChI=1S/C17H28N6OS2/c1-21(2)12-14-4-5-15(24-14)13-25-11-6-18-16-17(20-26-19-16)23-9-7-22(3)8-10-23/h4-5H,6-13H2,1-3H3,(H,18,19)
InChIKeyBGTCMNUJFXEOLU-UHFFFAOYSA-N
XLogP2.29
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.59
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine?
The IUPAC name of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine (CID 56990164) is N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine.
What is the SMILES notation for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine?
The canonical SMILES for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine is CN(C)Cc1ccc(CSCCNc2nsnc2N2CCN(C)CC2)o1.
What is the InChIKey of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine?
The InChIKey is BGTCMNUJFXEOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6OS2/c1-21(2)12-14-4-5-15(24-14)13-25-11-6-18-16-17(20-26-19-16)23-9-7-22(3)8-10-23/h4-5H,6-13H2,1-3H3,(H,18,19).
What are the key properties of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine?
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine has a molecular weight of 396.59 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine is sourced from PubChem (CID 56990164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).