N-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide

C25H28FN3O2S — CID 89493977

IUPACN-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
SMILESCOc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1NCc1ccc(C)cc1F
InChIInChI=1S/C25H28FN3O2S/c1-15-8-9-19(20(26)12-15)14-27-21-13-18(10-11-22(21)31-3)23-16(2)28-25(32-23)29-24(30)17-6-4-5-7-17/h8-13,17,27H,4-7,14H2,1-3H3,(H,28,29,30)
InChIKeyYQLQMLMPPUYTMV-UHFFFAOYSA-N
MW453.58 g/mol
LogP6.32
Rot. Bonds7

About N-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide

N-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide (PubChem CID 89493977) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
PubChem CID89493977
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC NameN-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
SMILESCOc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1NCc1ccc(C)cc1F
InChIInChI=1S/C25H28FN3O2S/c1-15-8-9-19(20(26)12-15)14-27-21-13-18(10-11-22(21)31-3)23-16(2)28-25(32-23)29-24(30)17-6-4-5-7-17/h8-13,17,27H,4-7,14H2,1-3H3,(H,28,29,30)
InChIKeyYQLQMLMPPUYTMV-UHFFFAOYSA-N
XLogP6.32
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 89493793
N-[5-[4-methoxy-3-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 89493829
N-[5-[3-[1-(2-hydroxy-6-methoxyphenyl)ethylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 89493975
N-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 71550486
[4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate
CID 71549228
N-[5-[3-[(2,6-dimethoxy-3-pyridinyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 89493814
N-[5-[3-[(3-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 71549510
N-[5-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 78108205
N-[(2-fluoro-5-methylphenyl)methyl]-2-methoxy-5-methylaniline
CID 103818113
2-cyclopentyl-N-[5-[3-[(4,6-dimethyl-3-pyridinyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 89493981
2-cyclopentyl-N-[5-[3-[(3-hydroxy-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 121452726
2-methoxy-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 103818943

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide (CID 89493977) is N-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide is COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1NCc1ccc(C)cc1F.
What is the InChIKey of N-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide?
The InChIKey is YQLQMLMPPUYTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-15-8-9-19(20(26)12-15)14-27-21-13-18(10-11-22(21)31-3)23-16(2)28-25(32-23)29-24(30)17-6-4-5-7-17/h8-13,17,27H,4-7,14H2,1-3H3,(H,28,29,30).
What are the key properties of N-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide?
N-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide has a molecular weight of 453.58 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[(2-fluoro-4-methylphenyl)methylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 89493977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).