N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide

C24H30N6O4S — CID 21061350

IUPACN-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2cccc(NS(=O)(=O)c3ccc(-c4noc(C(N)CCCCN)n4)cc3)c2)CC1
InChIInChI=1S/C24H30N6O4S/c1-24(12-13-24)23(31)27-17-5-4-6-18(15-17)30-35(32,33)19-10-8-16(9-11-19)21-28-22(34-29-21)20(26)7-2-3-14-25/h4-6,8-11,15,20,30H,2-3,7,12-14,25-26H2,1H3,(H,27,31)
InChIKeyACLBPQOJPBZGAC-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.40
Rot. Bonds11

About N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide

N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 21061350) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide
PubChem CID21061350
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC NameN-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2cccc(NS(=O)(=O)c3ccc(-c4noc(C(N)CCCCN)n4)cc3)c2)CC1
InChIInChI=1S/C24H30N6O4S/c1-24(12-13-24)23(31)27-17-5-4-6-18(15-17)30-35(32,33)19-10-8-16(9-11-19)21-28-22(34-29-21)20(26)7-2-3-14-25/h4-6,8-11,15,20,30H,2-3,7,12-14,25-26H2,1H3,(H,27,31)
InChIKeyACLBPQOJPBZGAC-UHFFFAOYSA-N
XLogP3.40
TPSA166.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-[5-(1-amino-4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide
CID 21061380
[5-azaniumyl-1-[3-[4-[[3-[(1-methylcyclopropanecarbonyl)amino]phenyl]sulfamoyl]phenyl]-1,2,4-oxadiazol-5-yl]pentyl]azanium
CID 21061349
N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide
CID 58714475
1-methyl-N-[3-[[4-[5-[(1S)-3-methyl-1-(methylamino)butyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 58714481
N-[3-[[4-[5-(5-amino-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide
CID 21060751
N-[4-[[3-[5-[(1S)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide
CID 58714490
N-[3-[[3-[5-(1-aminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide
CID 21061357
N-[3-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide
CID 10293631
N-[3-[[4-[5-[2-(3-aminopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide
CID 21061388
3-fluoro-2-(fluoromethyl)-2-methyl-N-[3-[[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide
CID 21060725
3-hydroxy-2,2-dimethyl-N-[3-[[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide
CID 21060727
(1R)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pentane-1,5-diamine;dihydrochloride
CID 170355270

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide (CID 21061350) is N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)Nc2cccc(NS(=O)(=O)c3ccc(-c4noc(C(N)CCCCN)n4)cc3)c2)CC1.
What is the InChIKey of N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is ACLBPQOJPBZGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-24(12-13-24)23(31)27-17-5-4-6-18(15-17)30-35(32,33)19-10-8-16(9-11-19)21-28-22(34-29-21)20(26)7-2-3-14-25/h4-6,8-11,15,20,30H,2-3,7,12-14,25-26H2,1H3,(H,27,31).
What are the key properties of N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide?
N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 3.40, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 21061350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).