N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide

C24H23N5O3 — CID 11189588

IUPACN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)no1
InChIInChI=1S/C24H23N5O3/c1-24(2,3)20-13-21(29-32-20)28-23(31)27-18-10-8-17(9-11-18)26-22(30)19-12-15-6-4-5-7-16(15)14-25-19/h4-14H,1-3H3,(H,26,30)(H2,27,28,29,31)
InChIKeyYRUDYNCGPZHXRB-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.42
Rot. Bonds4

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide (PubChem CID 11189588) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide
PubChem CID11189588
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)no1
InChIInChI=1S/C24H23N5O3/c1-24(2,3)20-13-21(29-32-20)28-23(31)27-18-10-8-17(9-11-18)26-22(30)19-12-15-6-4-5-7-16(15)14-25-19/h4-14H,1-3H3,(H,26,30)(H2,27,28,29,31)
InChIKeyYRUDYNCGPZHXRB-UHFFFAOYSA-N
XLogP5.42
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1-Aminoisoquinolin-5-Yl)phenyl]-3-(5-Tert-Butyl-1,2-Oxazol-3-Yl)urea
CID 71816195
N-(4-(3-(5-tert-butylisoxazol-3-yl)ureido)phenyl)picolinamide
CID 11280411
N-(4-(3-(5-tert-butylisoxazol-3-yl)ureido)phenyl)isoquinoline-1-carboxamide
CID 44622838
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide
CID 54761162
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxamide
CID 54761676
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-methylpyridine-2-carboxamide
CID 60055686
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-methylpyridine-2-carboxamide
CID 71461137
N-(4-(3-(5-tert-butylisoxazol-3-yl)ureido)phenyl)nicotinamide
CID 46883364
N-(4-(3-(5-tert-butylisoxazol-3-yl)ureido)phenyl)isonicotinamide
CID 46883365
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide
CID 54761337
7,8-dimethyl-N-(5-methyl-3-isoxazolyl)-2-(3-pyridinyl)-4-quinolinecarboxamide
CID 1261272
N-(5-methyl-3-isoxazolyl)-2-(2-methylphenyl)-4-quinolinecarboxamide
CID 3319654

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide (CID 11189588) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)no1.
What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide?
The InChIKey is YRUDYNCGPZHXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-24(2,3)20-13-21(29-32-20)28-23(31)27-18-10-8-17(9-11-18)26-22(30)19-12-15-6-4-5-7-16(15)14-25-19/h4-14H,1-3H3,(H,26,30)(H2,27,28,29,31).
What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide?
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 11189588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).