N'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide

C27H30N6O6S — CID 22558447

IUPACN'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
SMILESCOc1cc(NC(=O)C(=O)NC(C)(C)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)ccc1-c1cnco1
InChIInChI=1S/C27H30N6O6S/c1-27(2,17-32-10-12-33(13-11-32)40(36,37)24-7-5-4-6-19(24)15-28)31-26(35)25(34)30-20-8-9-21(22(14-20)38-3)23-16-29-18-39-23/h4-9,14,16,18H,10-13,17H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyMMRNITSXRBZPTN-UHFFFAOYSA-N
MW566.64 g/mol
LogP2.06
Rot. Bonds8

About N'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide

N'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide (PubChem CID 22558447) has the molecular formula C27H30N6O6S and a molecular weight of 566.64 g/mol. Its IUPAC name is N'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
PubChem CID22558447
Molecular FormulaC27H30N6O6S
Molecular Weight566.64 g/mol
Exact Mass566.19
IUPAC NameN'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
SMILESCOc1cc(NC(=O)C(=O)NC(C)(C)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)ccc1-c1cnco1
InChIInChI=1S/C27H30N6O6S/c1-27(2,17-32-10-12-33(13-11-32)40(36,37)24-7-5-4-6-19(24)15-28)31-26(35)25(34)30-20-8-9-21(22(14-20)38-3)23-16-29-18-39-23/h4-9,14,16,18H,10-13,17H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyMMRNITSXRBZPTN-UHFFFAOYSA-N
XLogP2.06
TPSA157.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766660
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl]oxamide
CID 22558383
tert-butyl 2-[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]piperazin-1-yl]acetate
CID 20766965
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]propan-2-yl]oxamide
CID 22558476
N'-[1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 22558449
N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766612
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-2-yl]oxamide
CID 22558422
N'-[1-(3-cyanophenoxy)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766640
N'-[1-(2,2-dimethylpropanoylamino)-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766616
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-[4-[(2-oxo-2-phenylacetyl)amino]phenyl]propan-2-yl]oxamide
CID 20766530
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(3-methylphenyl)propan-2-yl]oxamide
CID 10179570
ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate
CID 67047114

Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide?
The IUPAC name of N'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide (CID 22558447) is N'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide.
What is the SMILES notation for N'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide?
The canonical SMILES for N'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide is COc1cc(NC(=O)C(=O)NC(C)(C)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)ccc1-c1cnco1.
What is the InChIKey of N'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide?
The InChIKey is MMRNITSXRBZPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O6S/c1-27(2,17-32-10-12-33(13-11-32)40(36,37)24-7-5-4-6-19(24)15-28)31-26(35)25(34)30-20-8-9-21(22(14-20)38-3)23-16-29-18-39-23/h4-9,14,16,18H,10-13,17H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of N'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide?
N'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide has a molecular weight of 566.64 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide is sourced from PubChem (CID 22558447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).