N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide

C34H32N10O5S — CID 131991751

IUPACN-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide
SMILESO=C(NCCCNC(=O)c1ncc(-c2cccc(-c3cc(C(=O)NCCCNC(=O)c4nccs4)[nH]n3)c2)o1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C34H32N10O5S/c45-29(26-18-24(41-43-26)21-7-2-1-3-8-21)35-11-5-13-37-31(47)33-40-20-28(49-33)23-10-4-9-22(17-23)25-19-27(44-42-25)30(46)36-12-6-14-38-32(48)34-39-15-16-50-34/h1-4,7-10,15-20H,5-6,11-14H2,(H,35,45)(H,36,46)(H,37,47)(H,38,48)(H,41,43)(H,42,44)
InChIKeyVIZKGTKQCGLJIA-UHFFFAOYSA-N
MW692.76 g/mol
LogP3.68
Rot. Bonds15

About N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide

N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 131991751) has the molecular formula C34H32N10O5S and a molecular weight of 692.76 g/mol. Its IUPAC name is N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide
PubChem CID131991751
Molecular FormulaC34H32N10O5S
Molecular Weight692.76 g/mol
Exact Mass692.23
IUPAC NameN-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide
SMILESO=C(NCCCNC(=O)c1ncc(-c2cccc(-c3cc(C(=O)NCCCNC(=O)c4nccs4)[nH]n3)c2)o1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C34H32N10O5S/c45-29(26-18-24(41-43-26)21-7-2-1-3-8-21)35-11-5-13-37-31(47)33-40-20-28(49-33)23-10-4-9-22(17-23)25-19-27(44-42-25)30(46)36-12-6-14-38-32(48)34-39-15-16-50-34/h1-4,7-10,15-20H,5-6,11-14H2,(H,35,45)(H,36,46)(H,37,47)(H,38,48)(H,41,43)(H,42,44)
InChIKeyVIZKGTKQCGLJIA-UHFFFAOYSA-N
XLogP3.68
TPSA212.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide (CID 131991751) is N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide is O=C(NCCCNC(=O)c1ncc(-c2cccc(-c3cc(C(=O)NCCCNC(=O)c4nccs4)[nH]n3)c2)o1)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is VIZKGTKQCGLJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N10O5S/c45-29(26-18-24(41-43-26)21-7-2-1-3-8-21)35-11-5-13-37-31(47)33-40-20-28(49-33)23-10-4-9-22(17-23)25-19-27(44-42-25)30(46)36-12-6-14-38-32(48)34-39-15-16-50-34/h1-4,7-10,15-20H,5-6,11-14H2,(H,35,45)(H,36,46)(H,37,47)(H,38,48)(H,41,43)(H,42,44).
What are the key properties of N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide?
N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 692.76 g/mol, XLogP of 3.68, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-5-[3-[5-[3-(1,3-thiazole-2-carbonylamino)propylcarbamoyl]-1H-pyrazol-3-yl]phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 131991751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).