4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide

C46H37N9O5S — CID 69108664

IUPAC4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide
SMILESCc1ccc(NS(=O)(=O)Cc2ccccc2)cc1Nc1ncc(-c2ccncc2)o1.Cc1ccc(Nc2nc3ccccc3o2)cc1Nc1ncc(-c2ccc(C#N)cc2)o1
InChIInChI=1S/C24H17N5O2.C22H20N4O3S/c1-15-6-11-18(27-24-28-19-4-2-3-5-21(19)30-24)12-20(15)29-23-26-14-22(31-23)17-9-7-16(13-25)8-10-17;1-16-7-8-19(26-30(27,28)15-17-5-3-2-4-6-17)13-20(16)25-22-24-14-21(29-22)18-9-11-23-12-10-18/h2-12,14H,1H3,(H,26,29)(H,27,28);2-14,26H,15H2,1H3,(H,24,25)
InChIKeyITLSJMSYJUXMHN-UHFFFAOYSA-N
MW827.93 g/mol
LogP10.88
Rot. Bonds12

About 4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide

4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide (PubChem CID 69108664) has the molecular formula C46H37N9O5S and a molecular weight of 827.93 g/mol. Its IUPAC name is 4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound Name4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide
PubChem CID69108664
Molecular FormulaC46H37N9O5S
Molecular Weight827.93 g/mol
Exact Mass827.26
IUPAC Name4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide
SMILESCc1ccc(NS(=O)(=O)Cc2ccccc2)cc1Nc1ncc(-c2ccncc2)o1.Cc1ccc(Nc2nc3ccccc3o2)cc1Nc1ncc(-c2ccc(C#N)cc2)o1
InChIInChI=1S/C24H17N5O2.C22H20N4O3S/c1-15-6-11-18(27-24-28-19-4-2-3-5-21(19)30-24)12-20(15)29-23-26-14-22(31-23)17-9-7-16(13-25)8-10-17;1-16-7-8-19(26-30(27,28)15-17-5-3-2-4-6-17)13-20(16)25-22-24-14-21(29-22)18-9-11-23-12-10-18/h2-12,14H,1H3,(H,26,29)(H,27,28);2-14,26H,15H2,1H3,(H,24,25)
InChIKeyITLSJMSYJUXMHN-UHFFFAOYSA-N
XLogP10.88
TPSA197.03 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.93
LogP ≤ 510.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of 4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide (CID 69108664) is 4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for 4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for 4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide is Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1Nc1ncc(-c2ccncc2)o1.Cc1ccc(Nc2nc3ccccc3o2)cc1Nc1ncc(-c2ccc(C#N)cc2)o1.
What is the InChIKey of 4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is ITLSJMSYJUXMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O2.C22H20N4O3S/c1-15-6-11-18(27-24-28-19-4-2-3-5-21(19)30-24)12-20(15)29-23-26-14-22(31-23)17-9-7-16(13-25)8-10-17;1-16-7-8-19(26-30(27,28)15-17-5-3-2-4-6-17)13-20(16)25-22-24-14-21(29-22)18-9-11-23-12-10-18/h2-12,14H,1H3,(H,26,29)(H,27,28);2-14,26H,15H2,1H3,(H,24,25).
What are the key properties of 4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide?
4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 827.93 g/mol, XLogP of 10.88, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(1,3-benzoxazol-2-ylamino)-2-methylanilino]-1,3-oxazol-5-yl]benzonitrile;N-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 69108664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).