(1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate

C33H38FN5O4S2 — CID 57122487

IUPAC(1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(COC(Cc2ncc[nH]2)c2nccs2)cc1-c1ccc(F)cc1)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C33H38FN5O4S2/c1-39-15-9-25(10-16-39)43-33(41)28(11-17-44-2)38-31(40)26-8-3-22(19-27(26)23-4-6-24(34)7-5-23)21-42-29(32-37-14-18-45-32)20-30-35-12-13-36-30/h3-8,12-14,18-19,25,28-29H,9-11,15-17,20-21H2,1-2H3,(H,35,36)(H,38,40)/t28-,29?/m0/s1
InChIKeyPCSINGRQMZUTPE-XLTVJXRZSA-N
MW651.83 g/mol
LogP5.66
Rot. Bonds14

About (1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate

(1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 57122487) has the molecular formula C33H38FN5O4S2 and a molecular weight of 651.83 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID57122487
Molecular FormulaC33H38FN5O4S2
Molecular Weight651.83 g/mol
Exact Mass651.23
IUPAC Name(1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(COC(Cc2ncc[nH]2)c2nccs2)cc1-c1ccc(F)cc1)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C33H38FN5O4S2/c1-39-15-9-25(10-16-39)43-33(41)28(11-17-44-2)38-31(40)26-8-3-22(19-27(26)23-4-6-24(34)7-5-23)21-42-29(32-37-14-18-45-32)20-30-35-12-13-36-30/h3-8,12-14,18-19,25,28-29H,9-11,15-17,20-21H2,1-2H3,(H,35,36)(H,38,40)/t28-,29?/m0/s1
InChIKeyPCSINGRQMZUTPE-XLTVJXRZSA-N
XLogP5.66
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.83
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(2S)-2-[[2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70300862
methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 57216319
(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-methylimidazol-1-yl)-1-(1,3-thiazol-2-yl)ethoxy]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57303165
N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide
CID 20624298
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57236203
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid
CID 54192764
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212
methyl 2-[[4-[(1-cyclohexyl-3-hydroxypropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22014205
methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate
CID 20640664

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate (CID 57122487) is (1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(COC(Cc2ncc[nH]2)c2nccs2)cc1-c1ccc(F)cc1)C(=O)OC1CCN(C)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is PCSINGRQMZUTPE-XLTVJXRZSA-N. The full InChI is InChI=1S/C33H38FN5O4S2/c1-39-15-9-25(10-16-39)43-33(41)28(11-17-44-2)38-31(40)26-8-3-22(19-27(26)23-4-6-24(34)7-5-23)21-42-29(32-37-14-18-45-32)20-30-35-12-13-36-30/h3-8,12-14,18-19,25,28-29H,9-11,15-17,20-21H2,1-2H3,(H,35,36)(H,38,40)/t28-,29?/m0/s1.
What are the key properties of (1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
(1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 651.83 g/mol, XLogP of 5.66, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) (2S)-2-[[2-(4-fluorophenyl)-4-[[2-(1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)ethoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 57122487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).