3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide

C25H29F2N5O2S — CID 121397132

IUPAC3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc([C@@H](C)NC(=O)c2cc(OC3CCN(CC(F)F)CC3)cc(-c3ncc(C)s3)c2)cn1
InChIInChI=1S/C25H29F2N5O2S/c1-15-11-29-22(13-28-15)17(3)31-24(33)18-8-19(25-30-12-16(2)35-25)10-21(9-18)34-20-4-6-32(7-5-20)14-23(26)27/h8-13,17,20,23H,4-7,14H2,1-3H3,(H,31,33)/t17-/m1/s1
InChIKeyOVUBAZICSOPILB-QGZVFWFLSA-N
MW501.60 g/mol
LogP4.82
Rot. Bonds8

About 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide

3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 121397132) has the molecular formula C25H29F2N5O2S and a molecular weight of 501.60 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID121397132
Molecular FormulaC25H29F2N5O2S
Molecular Weight501.60 g/mol
Exact Mass501.20
IUPAC Name3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc([C@@H](C)NC(=O)c2cc(OC3CCN(CC(F)F)CC3)cc(-c3ncc(C)s3)c2)cn1
InChIInChI=1S/C25H29F2N5O2S/c1-15-11-29-22(13-28-15)17(3)31-24(33)18-8-19(25-30-12-16(2)35-25)10-21(9-18)34-20-4-6-32(7-5-20)14-23(26)27/h8-13,17,20,23H,4-7,14H2,1-3H3,(H,31,33)/t17-/m1/s1
InChIKeyOVUBAZICSOPILB-QGZVFWFLSA-N
XLogP4.82
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 121397132) is 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc([C@@H](C)NC(=O)c2cc(OC3CCN(CC(F)F)CC3)cc(-c3ncc(C)s3)c2)cn1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is OVUBAZICSOPILB-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29F2N5O2S/c1-15-11-29-22(13-28-15)17(3)31-24(33)18-8-19(25-30-12-16(2)35-25)10-21(9-18)34-20-4-6-32(7-5-20)14-23(26)27/h8-13,17,20,23H,4-7,14H2,1-3H3,(H,31,33)/t17-/m1/s1.
What are the key properties of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide?
3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 501.60 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 121397132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).