N-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide

C25H20ClN7O3S — CID 58925701

IUPACN-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
SMILESO=C(COc1ccc(-c2cncn2-c2n[nH]c3nc(NC(=O)C4CC4)sc23)c(Cl)c1)Nc1ccccc1
InChIInChI=1S/C25H20ClN7O3S/c26-18-10-16(36-12-20(34)28-15-4-2-1-3-5-15)8-9-17(18)19-11-27-13-33(19)23-21-22(31-32-23)29-25(37-21)30-24(35)14-6-7-14/h1-5,8-11,13-14H,6-7,12H2,(H,28,34)(H2,29,30,31,32,35)
InChIKeyBWRXEWLYOZWXAD-UHFFFAOYSA-N
MW534.00 g/mol
LogP4.89
Rot. Bonds8

About N-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide

N-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide (PubChem CID 58925701) has the molecular formula C25H20ClN7O3S and a molecular weight of 534.00 g/mol. Its IUPAC name is N-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
PubChem CID58925701
Molecular FormulaC25H20ClN7O3S
Molecular Weight534.00 g/mol
Exact Mass533.10
IUPAC NameN-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
SMILESO=C(COc1ccc(-c2cncn2-c2n[nH]c3nc(NC(=O)C4CC4)sc23)c(Cl)c1)Nc1ccccc1
InChIInChI=1S/C25H20ClN7O3S/c26-18-10-16(36-12-20(34)28-15-4-2-1-3-5-15)8-9-17(18)19-11-27-13-33(19)23-21-22(31-32-23)29-25(37-21)30-24(35)14-6-7-14/h1-5,8-11,13-14H,6-7,12H2,(H,28,34)(H2,29,30,31,32,35)
InChIKeyBWRXEWLYOZWXAD-UHFFFAOYSA-N
XLogP4.89
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.00
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide (CID 58925701) is N-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide is O=C(COc1ccc(-c2cncn2-c2n[nH]c3nc(NC(=O)C4CC4)sc23)c(Cl)c1)Nc1ccccc1.
What is the InChIKey of N-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
The InChIKey is BWRXEWLYOZWXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O3S/c26-18-10-16(36-12-20(34)28-15-4-2-1-3-5-15)8-9-17(18)19-11-27-13-33(19)23-21-22(31-32-23)29-25(37-21)30-24(35)14-6-7-14/h1-5,8-11,13-14H,6-7,12H2,(H,28,34)(H2,29,30,31,32,35).
What are the key properties of N-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?
N-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide has a molecular weight of 534.00 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[4-(2-anilino-2-oxoethoxy)-2-chlorophenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 58925701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).