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DDJBNLPOIAZUBN-UHFFFAOYSA-N

C23H26N6O4S2 — CID 86696941

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nsc(C)n2)nc1-c1cn(Cc2ccc(OC)cc2)nc1C(O)CC
InChIInChI=1S/C23H26N6O4S2/c1-5-17(30)18-16(12-29(27-18)11-14-7-9-15(32-4)10-8-14)19-20(21(31)33-6-2)34-23(25-19)26-22-24-13(3)35-28-22/h7-10,12,17,30H,5-6,11H2,1-4H3,(H,25,26,28)
InChIKeyDDJBNLPOIAZUBN-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.59
Rot. Bonds10

About DDJBNLPOIAZUBN-UHFFFAOYSA-N

DDJBNLPOIAZUBN-UHFFFAOYSA-N (PubChem CID 86696941) has the molecular formula C23H26N6O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound NameDDJBNLPOIAZUBN-UHFFFAOYSA-N
PubChem CID86696941
Molecular FormulaC23H26N6O4S2
Molecular Weight514.63 g/mol
Exact Mass514.15
IUPAC Nameethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nsc(C)n2)nc1-c1cn(Cc2ccc(OC)cc2)nc1C(O)CC
InChIInChI=1S/C23H26N6O4S2/c1-5-17(30)18-16(12-29(27-18)11-14-7-9-15(32-4)10-8-14)19-20(21(31)33-6-2)34-23(25-19)26-22-24-13(3)35-28-22/h7-10,12,17,30H,5-6,11H2,1-4H3,(H,25,26,28)
InChIKeyDDJBNLPOIAZUBN-UHFFFAOYSA-N
XLogP4.59
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of DDJBNLPOIAZUBN-UHFFFAOYSA-N?
The IUPAC name of DDJBNLPOIAZUBN-UHFFFAOYSA-N (CID 86696941) is ethyl 4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-[(5-methyl-1,2,4-thiadiazol-3-yl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for DDJBNLPOIAZUBN-UHFFFAOYSA-N?
The canonical SMILES for DDJBNLPOIAZUBN-UHFFFAOYSA-N is CCOC(=O)c1sc(Nc2nsc(C)n2)nc1-c1cn(Cc2ccc(OC)cc2)nc1C(O)CC.
What is the InChIKey of DDJBNLPOIAZUBN-UHFFFAOYSA-N?
The InChIKey is DDJBNLPOIAZUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S2/c1-5-17(30)18-16(12-29(27-18)11-14-7-9-15(32-4)10-8-14)19-20(21(31)33-6-2)34-23(25-19)26-22-24-13(3)35-28-22/h7-10,12,17,30H,5-6,11H2,1-4H3,(H,25,26,28).
What are the key properties of DDJBNLPOIAZUBN-UHFFFAOYSA-N?
DDJBNLPOIAZUBN-UHFFFAOYSA-N has a molecular weight of 514.63 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for DDJBNLPOIAZUBN-UHFFFAOYSA-N is sourced from PubChem (CID 86696941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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