N-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide

C17H16IN5O3S — CID 89347189

IUPACN-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
SMILESO=C(COc1cccc(CI)c1)Nc1[nH]nc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C17H16IN5O3S/c18-7-9-2-1-3-11(6-9)26-8-12(24)19-14-13-15(23-22-14)20-17(27-13)21-16(25)10-4-5-10/h1-3,6,10H,4-5,7-8H2,(H3,19,20,21,22,23,24,25)
InChIKeyBCZMZXIGWRQWAO-UHFFFAOYSA-N
MW497.32 g/mol
LogP3.32
Rot. Bonds7

About N-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide

N-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide (PubChem CID 89347189) has the molecular formula C17H16IN5O3S and a molecular weight of 497.32 g/mol. Its IUPAC name is N-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
PubChem CID89347189
Molecular FormulaC17H16IN5O3S
Molecular Weight497.32 g/mol
Exact Mass497.00
IUPAC NameN-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
SMILESO=C(COc1cccc(CI)c1)Nc1[nH]nc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C17H16IN5O3S/c18-7-9-2-1-3-11(6-9)26-8-12(24)19-14-13-15(23-22-14)20-17(27-13)21-16(25)10-4-5-10/h1-3,6,10H,4-5,7-8H2,(H3,19,20,21,22,23,24,25)
InChIKeyBCZMZXIGWRQWAO-UHFFFAOYSA-N
XLogP3.32
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide (CID 89347189) is N-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide is O=C(COc1cccc(CI)c1)Nc1[nH]nc2nc(NC(=O)C3CC3)sc12.
What is the InChIKey of N-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
The InChIKey is BCZMZXIGWRQWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN5O3S/c18-7-9-2-1-3-11(6-9)26-8-12(24)19-14-13-15(23-22-14)20-17(27-13)21-16(25)10-4-5-10/h1-3,6,10H,4-5,7-8H2,(H3,19,20,21,22,23,24,25).
What are the key properties of N-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
N-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide has a molecular weight of 497.32 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-(iodomethyl)phenoxy]acetyl]amino]-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 89347189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).