N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide

C29H37FN4O4S — CID 166977355

IUPACN-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide
SMILESC=C(F)CCC(=O)N(CCCCCc1noc(C(C)(C)C)n1)c1cccc(-c2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C29H37FN4O4S/c1-21(30)13-18-27(35)34(19-8-6-7-12-26-31-28(38-32-26)29(2,3)4)25-11-9-10-23(20-25)22-14-16-24(17-15-22)33-39(5,36)37/h9-11,14-17,20,33H,1,6-8,12-13,18-19H2,2-5H3
InChIKeyBRVDWUCSBPBBID-UHFFFAOYSA-N
MW556.70 g/mol
LogP6.41
Rot. Bonds13

About N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide

N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide (PubChem CID 166977355) has the molecular formula C29H37FN4O4S and a molecular weight of 556.70 g/mol. Its IUPAC name is N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide.

Molecular Properties

Compound NameN-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide
PubChem CID166977355
Molecular FormulaC29H37FN4O4S
Molecular Weight556.70 g/mol
Exact Mass556.25
IUPAC NameN-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide
SMILESC=C(F)CCC(=O)N(CCCCCc1noc(C(C)(C)C)n1)c1cccc(-c2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C29H37FN4O4S/c1-21(30)13-18-27(35)34(19-8-6-7-12-26-31-28(38-32-26)29(2,3)4)25-11-9-10-23(20-25)22-14-16-24(17-15-22)33-39(5,36)37/h9-11,14-17,20,33H,1,6-8,12-13,18-19H2,2-5H3
InChIKeyBRVDWUCSBPBBID-UHFFFAOYSA-N
XLogP6.41
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentylamino]phenyl]phenyl]methanesulfonamide
CID 166977321
4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide
CID 170102721
N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide
CID 166977419
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide
CID 166977128
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-4-fluoropent-4-enamide
CID 166976960
1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea
CID 166977261
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide
CID 166977046
N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene
CID 154682993
N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene
CID 154683455
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide
CID 166977110
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide
CID 166977101
N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide
CID 166976975

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide?
The IUPAC name of N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide (CID 166977355) is N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide.
What is the SMILES notation for N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide?
The canonical SMILES for N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide is C=C(F)CCC(=O)N(CCCCCc1noc(C(C)(C)C)n1)c1cccc(-c2ccc(NS(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide?
The InChIKey is BRVDWUCSBPBBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O4S/c1-21(30)13-18-27(35)34(19-8-6-7-12-26-31-28(38-32-26)29(2,3)4)25-11-9-10-23(20-25)22-14-16-24(17-15-22)33-39(5,36)37/h9-11,14-17,20,33H,1,6-8,12-13,18-19H2,2-5H3.
What are the key properties of N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide?
N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide has a molecular weight of 556.70 g/mol, XLogP of 6.41, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide is sourced from PubChem (CID 166977355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).