2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol

C24H36N6O4S — CID 136594849

IUPAC2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol
SMILESCc1ccc([C@H](N(C)C2=NS(=O)(=O)N=C2Nc2cccc(C(N(C)C)N(C)C)c2O)C(C)(C)C)o1
InChIInChI=1S/C24H36N6O4S/c1-15-13-14-18(34-15)20(24(2,3)4)30(9)22-21(26-35(32,33)27-22)25-17-12-10-11-16(19(17)31)23(28(5)6)29(7)8/h10-14,20,23,31H,1-9H3,(H,25,26)/t20-/m0/s1
InChIKeyLTZIMXZPBCTDFV-FQEVSTJZSA-N
MW504.66 g/mol
LogP3.60
Rot. Bonds6

About 2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol

2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol (PubChem CID 136594849) has the molecular formula C24H36N6O4S and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol.

Molecular Properties

Compound Name2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol
PubChem CID136594849
Molecular FormulaC24H36N6O4S
Molecular Weight504.66 g/mol
Exact Mass504.25
IUPAC Name2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol
SMILESCc1ccc([C@H](N(C)C2=NS(=O)(=O)N=C2Nc2cccc(C(N(C)C)N(C)C)c2O)C(C)(C)C)o1
InChIInChI=1S/C24H36N6O4S/c1-15-13-14-18(34-15)20(24(2,3)4)30(9)22-21(26-35(32,33)27-22)25-17-12-10-11-16(19(17)31)23(28(5)6)29(7)8/h10-14,20,23,31H,1-9H3,(H,25,26)/t20-/m0/s1
InChIKeyLTZIMXZPBCTDFV-FQEVSTJZSA-N
XLogP3.60
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol?
The IUPAC name of 2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol (CID 136594849) is 2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol.
What is the SMILES notation for 2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol?
The canonical SMILES for 2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol is Cc1ccc([C@H](N(C)C2=NS(=O)(=O)N=C2Nc2cccc(C(N(C)C)N(C)C)c2O)C(C)(C)C)o1.
What is the InChIKey of 2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol?
The InChIKey is LTZIMXZPBCTDFV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H36N6O4S/c1-15-13-14-18(34-15)20(24(2,3)4)30(9)22-21(26-35(32,33)27-22)25-17-12-10-11-16(19(17)31)23(28(5)6)29(7)8/h10-14,20,23,31H,1-9H3,(H,25,26)/t20-/m0/s1.
What are the key properties of 2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol?
2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol has a molecular weight of 504.66 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(dimethylamino)methyl]-6-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]-methylamino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol is sourced from PubChem (CID 136594849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).