N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide

C33H38N4O4S — CID 167077770

IUPACN-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide
SMILESCn1nc(C2CC2)cc1C1=C2CC(CN(C(=O)C3CCS(=O)(=O)CC3)c3cccc(-c4cc(C5CC5)on4)c3)(CC1)C2
InChIInChI=1S/C33H38N4O4S/c1-36-30(16-28(34-36)21-5-6-21)27-9-12-33(18-25(27)19-33)20-37(32(38)23-10-13-42(39,40)14-11-23)26-4-2-3-24(15-26)29-17-31(41-35-29)22-7-8-22/h2-4,15-17,21-23H,5-14,18-20H2,1H3
InChIKeyPEAOMUIFLIUDOZ-UHFFFAOYSA-N
MW586.76 g/mol
LogP6.02
Rot. Bonds8

About N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide

N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide (PubChem CID 167077770) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide
PubChem CID167077770
Molecular FormulaC33H38N4O4S
Molecular Weight586.76 g/mol
Exact Mass586.26
IUPAC NameN-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide
SMILESCn1nc(C2CC2)cc1C1=C2CC(CN(C(=O)C3CCS(=O)(=O)CC3)c3cccc(-c4cc(C5CC5)on4)c3)(CC1)C2
InChIInChI=1S/C33H38N4O4S/c1-36-30(16-28(34-36)21-5-6-21)27-9-12-33(18-25(27)19-33)20-37(32(38)23-10-13-42(39,40)14-11-23)26-4-2-3-24(15-26)29-17-31(41-35-29)22-7-8-22/h2-4,15-17,21-23H,5-14,18-20H2,1H3
InChIKeyPEAOMUIFLIUDOZ-UHFFFAOYSA-N
XLogP6.02
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide with MolForge

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Related Compounds

N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
CID 167077786
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]oxane-4-carboxamide
CID 167077894
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
CID 155063127
N-[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-(difluoromethyl)cyclobutane-1-carboxamide
CID 155060498
N-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-1,1-dioxothiane-4-carboxamide
CID 155063167
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide
CID 154683575
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-2-(3,3-difluorocyclopentyl)acetamide
CID 171473922
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate
CID 167153694
N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
CID 155063866
N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(6-oxo-1H-pyridazin-4-yl)phenyl]oxane-4-carboxamide
CID 155063074
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
CID 154683657
N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 155060593

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide (CID 167077770) is N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide is Cn1nc(C2CC2)cc1C1=C2CC(CN(C(=O)C3CCS(=O)(=O)CC3)c3cccc(-c4cc(C5CC5)on4)c3)(CC1)C2.
What is the InChIKey of N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide?
The InChIKey is PEAOMUIFLIUDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-36-30(16-28(34-36)21-5-6-21)27-9-12-33(18-25(27)19-33)20-37(32(38)23-10-13-42(39,40)14-11-23)26-4-2-3-24(15-26)29-17-31(41-35-29)22-7-8-22/h2-4,15-17,21-23H,5-14,18-20H2,1H3.
What are the key properties of N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide?
N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 586.76 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 167077770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).