N-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide

C23H19ClN6O3 — CID 126842428

IUPACN-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(-c2ocnc2C(=O)Nc2cnn(CCNc3nc4cc(Cl)ccc4o3)c2)c1
InChIInChI=1S/C23H19ClN6O3/c1-14-3-2-4-15(9-14)21-20(26-13-32-21)22(31)28-17-11-27-30(12-17)8-7-25-23-29-18-10-16(24)5-6-19(18)33-23/h2-6,9-13H,7-8H2,1H3,(H,25,29)(H,28,31)
InChIKeyRNPMQXMSFRNAIQ-UHFFFAOYSA-N
MW462.90 g/mol
LogP5.01
Rot. Bonds7

About N-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide

N-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 126842428) has the molecular formula C23H19ClN6O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is N-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
PubChem CID126842428
Molecular FormulaC23H19ClN6O3
Molecular Weight462.90 g/mol
Exact Mass462.12
IUPAC NameN-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(-c2ocnc2C(=O)Nc2cnn(CCNc3nc4cc(Cl)ccc4o3)c2)c1
InChIInChI=1S/C23H19ClN6O3/c1-14-3-2-4-15(9-14)21-20(26-13-32-21)22(31)28-17-11-27-30(12-17)8-7-25-23-29-18-10-16(24)5-6-19(18)33-23/h2-6,9-13H,7-8H2,1H3,(H,25,29)(H,28,31)
InChIKeyRNPMQXMSFRNAIQ-UHFFFAOYSA-N
XLogP5.01
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.90
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide (CID 126842428) is N-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide is Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCNc3nc4cc(Cl)ccc4o3)c2)c1.
What is the InChIKey of N-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is RNPMQXMSFRNAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3/c1-14-3-2-4-15(9-14)21-20(26-13-32-21)22(31)28-17-11-27-30(12-17)8-7-25-23-29-18-10-16(24)5-6-19(18)33-23/h2-6,9-13H,7-8H2,1H3,(H,25,29)(H,28,31).
What are the key properties of N-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
N-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 462.90 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 126842428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).