N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

C50H44F3N9O2S2 — CID 158644985

IUPACN-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C27H27N5OS.C23H17F3N4OS/c1-19-6-11-23(15-24(19)30-27-31-25(18-34-27)22-5-4-12-28-16-22)29-26(33)21-9-7-20(8-10-21)17-32-13-2-3-14-32;1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16/h4-12,15-16,18H,2-3,13-14,17H2,1H3,(H,29,33)(H,30,31);2-13H,1H3,(H,28,31)(H,29,30)
InChIKeyIAVUDVMBRWDKLS-UHFFFAOYSA-N
MW924.09 g/mol
LogP12.63
Rot. Bonds12

About N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158644985) has the molecular formula C50H44F3N9O2S2 and a molecular weight of 924.09 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID158644985
Molecular FormulaC50H44F3N9O2S2
Molecular Weight924.09 g/mol
Exact Mass923.30
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C27H27N5OS.C23H17F3N4OS/c1-19-6-11-23(15-24(19)30-27-31-25(18-34-27)22-5-4-12-28-16-22)29-26(33)21-9-7-20(8-10-21)17-32-13-2-3-14-32;1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16/h4-12,15-16,18H,2-3,13-14,17H2,1H3,(H,29,33)(H,30,31);2-13H,1H3,(H,28,31)(H,29,30)
InChIKeyIAVUDVMBRWDKLS-UHFFFAOYSA-N
XLogP12.63
TPSA137.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.09
LogP ≤ 512.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 158644985) is N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IAVUDVMBRWDKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS.C23H17F3N4OS/c1-19-6-11-23(15-24(19)30-27-31-25(18-34-27)22-5-4-12-28-16-22)29-26(33)21-9-7-20(8-10-21)17-32-13-2-3-14-32;1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16/h4-12,15-16,18H,2-3,13-14,17H2,1H3,(H,29,33)(H,30,31);2-13H,1H3,(H,28,31)(H,29,30).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 924.09 g/mol, XLogP of 12.63, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158644985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).