2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide

C26H31FN4O2S — CID 89109733

IUPAC2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCOC1CCN(Cc2sc(NC(=O)C(C)(C)NCc3ccc(F)cc3)nc2-c2ccccc2)C1
InChIInChI=1S/C26H31FN4O2S/c1-26(2,28-15-18-9-11-20(27)12-10-18)24(32)30-25-29-23(19-7-5-4-6-8-19)22(34-25)17-31-14-13-21(16-31)33-3/h4-12,21,28H,13-17H2,1-3H3,(H,29,30,32)
InChIKeyYLKTURBLTVKMMZ-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.68
Rot. Bonds9

About 2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide

2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 89109733) has the molecular formula C26H31FN4O2S and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID89109733
Molecular FormulaC26H31FN4O2S
Molecular Weight482.63 g/mol
Exact Mass482.22
IUPAC Name2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCOC1CCN(Cc2sc(NC(=O)C(C)(C)NCc3ccc(F)cc3)nc2-c2ccccc2)C1
InChIInChI=1S/C26H31FN4O2S/c1-26(2,28-15-18-9-11-20(27)12-10-18)24(32)30-25-29-23(19-7-5-4-6-8-19)22(34-25)17-31-14-13-21(16-31)33-3/h4-12,21,28H,13-17H2,1-3H3,(H,29,30,32)
InChIKeyYLKTURBLTVKMMZ-UHFFFAOYSA-N
XLogP4.68
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-(4,5-diphenyl-1,3-thiazol-2-yl)propanamide
CID 23646351
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-morpholinyl)acetamide
CID 1253460
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 24981086
1-{4-[(9-Fluoro-5,6-dihydro-4H-3-thia-1-aza-benzo[e]azulen-2-ylamino)-methyl]-piperidin-1-yl}-2-(2-methoxy-ethylamino)-ethanone
CID 44461200
1-{2-[(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl}-4-piperidinecarboxamide
CID 6460014
2-[(3-acetyl-5-oxo-4H-imidazol-2-yl)thio]-N-(4,5-diphenyl-2-thiazolyl)acetamide
CID 2430921
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 2461966
2-[(4,5-Diphenyl-1,3-thiazol-2-yl)amino]-1-morpholin-4-ylethanone
CID 134134531
N-(3-(2-(3-(4-fluorophenyl)ureido)thiazol-4-yl)phenyl)-2-morpholinoacetamide
CID 159085011
N-(5-ethyl-4-phenyl(1,3-thiazol-2-yl))-2-pyrrolidinylacetamide
CID 1253718
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-morpholin-4-ylpropanamide
CID 16257792
2-[[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 17530988

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide (CID 89109733) is 2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide is COC1CCN(Cc2sc(NC(=O)C(C)(C)NCc3ccc(F)cc3)nc2-c2ccccc2)C1.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is YLKTURBLTVKMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2S/c1-26(2,28-15-18-9-11-20(27)12-10-18)24(32)30-25-29-23(19-7-5-4-6-8-19)22(34-25)17-31-14-13-21(16-31)33-3/h4-12,21,28H,13-17H2,1-3H3,(H,29,30,32).
What are the key properties of 2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide?
2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 482.63 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]-N-[5-[(3-methoxypyrrolidin-1-yl)methyl]-4-phenyl-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 89109733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).