methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate

C30H41N5O5S — CID 154554246

IUPACmethyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCOCC5)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C30H41N5O5S/c1-21(27(37)39-2)31-28(38)30(12-4-3-5-13-30)33-26(36)23-8-6-22(7-9-23)25-20-41-29(32-25)35-14-10-24(11-15-35)34-16-18-40-19-17-34/h6-9,20-21,24H,3-5,10-19H2,1-2H3,(H,31,38)(H,33,36)/t21-/m0/s1
InChIKeyYSDXVPZGAHKDPN-NRFANRHFSA-N
MW583.76 g/mol
LogP3.22
Rot. Bonds8

About methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate

methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate (PubChem CID 154554246) has the molecular formula C30H41N5O5S and a molecular weight of 583.76 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate
PubChem CID154554246
Molecular FormulaC30H41N5O5S
Molecular Weight583.76 g/mol
Exact Mass583.28
IUPAC Namemethyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCOCC5)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C30H41N5O5S/c1-21(27(37)39-2)31-28(38)30(12-4-3-5-13-30)33-26(36)23-8-6-22(7-9-23)25-20-41-29(32-25)35-14-10-24(11-15-35)34-16-18-40-19-17-34/h6-9,20-21,24H,3-5,10-19H2,1-2H3,(H,31,38)(H,33,36)/t21-/m0/s1
InChIKeyYSDXVPZGAHKDPN-NRFANRHFSA-N
XLogP3.22
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.76
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate with MolForge

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Related Compounds

methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate
CID 67182490
N-(1-methylcyclohexyl)-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide;methyl 2-formamidoacetate;methylsulfanylethane
CID 143504715
4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
CID 87953719
4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide
CID 87301008
N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 68685905
2-(4-morpholin-4-ylpiperidin-1-yl)-N-propyl-1,3-thiazole-4-carboxamide
CID 117084002
1-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907689
4-(2-piperidin-1-yl-1,3-thiazol-4-yl)benzoic acid
CID 58256899
3-fluoro-4-methoxy-N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 41248355
4-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]morpholine
CID 174341504
N-[2-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 66930378
1-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907660

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate (CID 154554246) is methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCOCC5)CC4)n3)cc2)CCCCC1.
What is the InChIKey of methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate?
The InChIKey is YSDXVPZGAHKDPN-NRFANRHFSA-N. The full InChI is InChI=1S/C30H41N5O5S/c1-21(27(37)39-2)31-28(38)30(12-4-3-5-13-30)33-26(36)23-8-6-22(7-9-23)25-20-41-29(32-25)35-14-10-24(11-15-35)34-16-18-40-19-17-34/h6-9,20-21,24H,3-5,10-19H2,1-2H3,(H,31,38)(H,33,36)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate?
methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate has a molecular weight of 583.76 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 154554246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).