4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

C30H24F2N6O3S — CID 10415938

IUPAC4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccc(OC(F)F)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C30H24F2N6O3S/c1-18-4-7-23(15-25(18)37-30-38-26(17-42-30)20-3-2-14-33-16-20)34-27(39)19-5-8-21(9-6-19)35-29(40)36-22-10-12-24(13-11-22)41-28(31)32/h2-17,28H,1H3,(H,34,39)(H,37,38)(H2,35,36,40)
InChIKeyFBOZVZLSBOKPES-UHFFFAOYSA-N
MW586.62 g/mol
LogP7.75
Rot. Bonds9

About 4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (PubChem CID 10415938) has the molecular formula C30H24F2N6O3S and a molecular weight of 586.62 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
PubChem CID10415938
Molecular FormulaC30H24F2N6O3S
Molecular Weight586.62 g/mol
Exact Mass586.16
IUPAC Name4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccc(OC(F)F)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C30H24F2N6O3S/c1-18-4-7-23(15-25(18)37-30-38-26(17-42-30)20-3-2-14-33-16-20)34-27(39)19-5-8-21(9-6-19)35-29(40)36-22-10-12-24(13-11-22)41-28(31)32/h2-17,28H,1H3,(H,34,39)(H,37,38)(H2,35,36,40)
InChIKeyFBOZVZLSBOKPES-UHFFFAOYSA-N
XLogP7.75
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (CID 10415938) is 4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccc(OC(F)F)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The InChIKey is FBOZVZLSBOKPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N6O3S/c1-18-4-7-23(15-25(18)37-30-38-26(17-42-30)20-3-2-14-33-16-20)34-27(39)19-5-8-21(9-6-19)35-29(40)36-22-10-12-24(13-11-22)41-28(31)32/h2-17,28H,1H3,(H,34,39)(H,37,38)(H2,35,36,40).
What are the key properties of 4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide has a molecular weight of 586.62 g/mol, XLogP of 7.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)phenyl]carbamoylamino]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 10415938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).