N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid

C23H35N7O8S2 — CID 171370713

IUPACN-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid
SMILESCC(C)(C)NCC(COc1nsnc1N1CCOCC1)Oc1nsnc1N1CCOCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H31N7O4S2.C4H4O4/c1-19(2,3)20-12-14(30-18-16(22-32-24-18)26-6-10-28-11-7-26)13-29-17-15(21-31-23-17)25-4-8-27-9-5-25;5-3(6)1-2-4(7)8/h14,20H,4-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyIZSXEVCWLMEJKJ-UHFFFAOYSA-N
MW601.71 g/mol
LogP0.99
Rot. Bonds11

About N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid

N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid (PubChem CID 171370713) has the molecular formula C23H35N7O8S2 and a molecular weight of 601.71 g/mol. Its IUPAC name is N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid.

Molecular Properties

Compound NameN-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid
PubChem CID171370713
Molecular FormulaC23H35N7O8S2
Molecular Weight601.71 g/mol
Exact Mass601.20
IUPAC NameN-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid
SMILESCC(C)(C)NCC(COc1nsnc1N1CCOCC1)Oc1nsnc1N1CCOCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H31N7O4S2.C4H4O4/c1-19(2,3)20-12-14(30-18-16(22-32-24-18)26-6-10-28-11-7-26)13-29-17-15(21-31-23-17)25-4-8-27-9-5-25;5-3(6)1-2-4(7)8/h14,20H,4-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyIZSXEVCWLMEJKJ-UHFFFAOYSA-N
XLogP0.99
TPSA181.59 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid?
The IUPAC name of N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid (CID 171370713) is N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid.
What is the SMILES notation for N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid?
The canonical SMILES for N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid is CC(C)(C)NCC(COc1nsnc1N1CCOCC1)Oc1nsnc1N1CCOCC1.O=C(O)C=CC(=O)O.
What is the InChIKey of N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid?
The InChIKey is IZSXEVCWLMEJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O4S2.C4H4O4/c1-19(2,3)20-12-14(30-18-16(22-32-24-18)26-6-10-28-11-7-26)13-29-17-15(21-31-23-17)25-4-8-27-9-5-25;5-3(6)1-2-4(7)8/h14,20H,4-13H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid?
N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid has a molecular weight of 601.71 g/mol, XLogP of 0.99, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid is sourced from PubChem (CID 171370713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).