N-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide

C24H27F2N5O2S — CID 121397133

IUPACN-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(-c2cc(OC3CCN(C)CC3)cc(C(=O)N[C@H](C)c3cnc(C(F)F)nc3)c2)s1
InChIInChI=1S/C24H27F2N5O2S/c1-14-11-29-24(34-14)17-8-16(9-20(10-17)33-19-4-6-31(3)7-5-19)23(32)30-15(2)18-12-27-22(21(25)26)28-13-18/h8-13,15,19,21H,4-7H2,1-3H3,(H,30,32)/t15-/m1/s1
InChIKeyXUPWDJXPNRZNKL-OAHLLOKOSA-N
MW487.58 g/mol
LogP4.81
Rot. Bonds7

About N-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide

N-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 121397133) has the molecular formula C24H27F2N5O2S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID121397133
Molecular FormulaC24H27F2N5O2S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC NameN-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(-c2cc(OC3CCN(C)CC3)cc(C(=O)N[C@H](C)c3cnc(C(F)F)nc3)c2)s1
InChIInChI=1S/C24H27F2N5O2S/c1-14-11-29-24(34-14)17-8-16(9-20(10-17)33-19-4-6-31(3)7-5-19)23(32)30-15(2)18-12-27-22(21(25)26)28-13-18/h8-13,15,19,21H,4-7H2,1-3H3,(H,30,32)/t15-/m1/s1
InChIKeyXUPWDJXPNRZNKL-OAHLLOKOSA-N
XLogP4.81
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of N-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 121397133) is N-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for N-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(-c2cc(OC3CCN(C)CC3)cc(C(=O)N[C@H](C)c3cnc(C(F)F)nc3)c2)s1.
What is the InChIKey of N-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is XUPWDJXPNRZNKL-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27F2N5O2S/c1-14-11-29-24(34-14)17-8-16(9-20(10-17)33-19-4-6-31(3)7-5-19)23(32)30-15(2)18-12-27-22(21(25)26)28-13-18/h8-13,15,19,21H,4-7H2,1-3H3,(H,30,32)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide?
N-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 487.58 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-(difluoromethyl)pyrimidin-5-yl]ethyl]-3-(1-methylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 121397133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).