methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate

C23H31N5O4S — CID 3338980

IUPACmethyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)NC(=O)c1csc(C2CCN(C(=O)C3CCCCC3)CC2)n1
InChIInChI=1S/C23H31N5O4S/c1-32-23(31)18(11-17-12-24-14-25-17)26-20(29)19-13-33-21(27-19)15-7-9-28(10-8-15)22(30)16-5-3-2-4-6-16/h12-16,18H,2-11H2,1H3,(H,24,25)(H,26,29)
InChIKeyLBUHRGNBLJBUGL-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.67
Rot. Bonds7

About methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 3338980) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID3338980
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Namemethyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)NC(=O)c1csc(C2CCN(C(=O)C3CCCCC3)CC2)n1
InChIInChI=1S/C23H31N5O4S/c1-32-23(31)18(11-17-12-24-14-25-17)26-20(29)19-13-33-21(27-19)15-7-9-28(10-8-15)22(30)16-5-3-2-4-6-16/h12-16,18H,2-11H2,1H3,(H,24,25)(H,26,29)
InChIKeyLBUHRGNBLJBUGL-UHFFFAOYSA-N
XLogP2.67
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 4678083
methyl 2-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 3845769
ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 3833034
methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
CID 174462509
1-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea
CID 3770311
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N'-(2-phenoxyacetyl)-1,3-thiazole-4-carbohydrazide
CID 3329153
methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863391
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-(2,3-dihydro-1H-inden-1-yl)-1,3-thiazole-4-carboxamide
CID 23789984
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-methyl-N-prop-2-ynyl-1,3-thiazole-4-carboxamide
CID 3499057
methyl (2S)-2-[(5-chloropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103874668
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66377482

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 3338980) is methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)C(Cc1cnc[nH]1)NC(=O)c1csc(C2CCN(C(=O)C3CCCCC3)CC2)n1.
What is the InChIKey of methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is LBUHRGNBLJBUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-32-23(31)18(11-17-12-24-14-25-17)26-20(29)19-13-33-21(27-19)15-7-9-28(10-8-15)22(30)16-5-3-2-4-6-16/h12-16,18H,2-11H2,1H3,(H,24,25)(H,26,29).
What are the key properties of methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 473.60 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 3338980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).