N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide

C25H29FN4OS — CID 42367841

IUPACN-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide
SMILESCc1nc([C@@H](C)NC2CCN(c3ccc(C(=O)NCc4ccccc4F)cc3)CC2)cs1
InChIInChI=1S/C25H29FN4OS/c1-17(24-16-32-18(2)29-24)28-21-11-13-30(14-12-21)22-9-7-19(8-10-22)25(31)27-15-20-5-3-4-6-23(20)26/h3-10,16-17,21,28H,11-15H2,1-2H3,(H,27,31)/t17-/m1/s1
InChIKeyUPOMAISHBUNVMO-QGZVFWFLSA-N
MW452.60 g/mol
LogP4.84
Rot. Bonds7

About N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide

N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide (PubChem CID 42367841) has the molecular formula C25H29FN4OS and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide
PubChem CID42367841
Molecular FormulaC25H29FN4OS
Molecular Weight452.60 g/mol
Exact Mass452.20
IUPAC NameN-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide
SMILESCc1nc([C@@H](C)NC2CCN(c3ccc(C(=O)NCc4ccccc4F)cc3)CC2)cs1
InChIInChI=1S/C25H29FN4OS/c1-17(24-16-32-18(2)29-24)28-21-11-13-30(14-12-21)22-9-7-19(8-10-22)25(31)27-15-20-5-3-4-6-23(20)26/h3-10,16-17,21,28H,11-15H2,1-2H3,(H,27,31)/t17-/m1/s1
InChIKeyUPOMAISHBUNVMO-QGZVFWFLSA-N
XLogP4.84
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide (CID 42367841) is N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide is Cc1nc([C@@H](C)NC2CCN(c3ccc(C(=O)NCc4ccccc4F)cc3)CC2)cs1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide?
The InChIKey is UPOMAISHBUNVMO-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29FN4OS/c1-17(24-16-32-18(2)29-24)28-21-11-13-30(14-12-21)22-9-7-19(8-10-22)25(31)27-15-20-5-3-4-6-23(20)26/h3-10,16-17,21,28H,11-15H2,1-2H3,(H,27,31)/t17-/m1/s1.
What are the key properties of N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide?
N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide has a molecular weight of 452.60 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 42367841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).