2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite

C25H26IN7O4S — CID 71101807

IUPAC2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite
SMILESCOc1cc(-c2cnn(-c3nc(C(=O)Nc4cnccc4N4CCNCC4)cs3)c2)ccc1OCCOI
InChIInChI=1S/C25H26IN7O4S/c1-35-23-12-17(2-3-22(23)36-10-11-37-26)18-13-29-33(15-18)25-31-20(16-38-25)24(34)30-19-14-28-5-4-21(19)32-8-6-27-7-9-32/h2-5,12-16,27H,6-11H2,1H3,(H,30,34)
InChIKeyKHFXIOYXVHERIZ-UHFFFAOYSA-N
MW647.50 g/mol
LogP3.81
Rot. Bonds10

About 2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite

2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite (PubChem CID 71101807) has the molecular formula C25H26IN7O4S and a molecular weight of 647.50 g/mol. Its IUPAC name is 2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite.

Molecular Properties

Compound Name2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite
PubChem CID71101807
Molecular FormulaC25H26IN7O4S
Molecular Weight647.50 g/mol
Exact Mass647.08
IUPAC Name2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite
SMILESCOc1cc(-c2cnn(-c3nc(C(=O)Nc4cnccc4N4CCNCC4)cs3)c2)ccc1OCCOI
InChIInChI=1S/C25H26IN7O4S/c1-35-23-12-17(2-3-22(23)36-10-11-37-26)18-13-29-33(15-18)25-31-20(16-38-25)24(34)30-19-14-28-5-4-21(19)32-8-6-27-7-9-32/h2-5,12-16,27H,6-11H2,1H3,(H,30,34)
InChIKeyKHFXIOYXVHERIZ-UHFFFAOYSA-N
XLogP3.81
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite?
The IUPAC name of 2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite (CID 71101807) is 2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite.
What is the SMILES notation for 2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite?
The canonical SMILES for 2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite is COc1cc(-c2cnn(-c3nc(C(=O)Nc4cnccc4N4CCNCC4)cs3)c2)ccc1OCCOI.
What is the InChIKey of 2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite?
The InChIKey is KHFXIOYXVHERIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26IN7O4S/c1-35-23-12-17(2-3-22(23)36-10-11-37-26)18-13-29-33(15-18)25-31-20(16-38-25)24(34)30-19-14-28-5-4-21(19)32-8-6-27-7-9-32/h2-5,12-16,27H,6-11H2,1H3,(H,30,34).
What are the key properties of 2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite?
2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite has a molecular weight of 647.50 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[1-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-4-yl]phenoxy]ethyl hypoiodite is sourced from PubChem (CID 71101807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).