methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide

C20H32BrN3O3S — CID 18969386

IUPACmethyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide
SMILESBr.COC(=O)CCC1CCC(NC(=O)c2sc(C3CCNCC3)nc2C)CC1
InChIInChI=1S/C20H31N3O3S.BrH/c1-13-18(27-20(22-13)15-9-11-21-12-10-15)19(25)23-16-6-3-14(4-7-16)5-8-17(24)26-2;/h14-16,21H,3-12H2,1-2H3,(H,23,25);1H
InChIKeyLMCSUAGWTMWPKR-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.74
Rot. Bonds6

About methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide

methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide (PubChem CID 18969386) has the molecular formula C20H32BrN3O3S and a molecular weight of 474.47 g/mol. Its IUPAC name is methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide.

Molecular Properties

Compound Namemethyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide
PubChem CID18969386
Molecular FormulaC20H32BrN3O3S
Molecular Weight474.47 g/mol
Exact Mass473.13
IUPAC Namemethyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide
SMILESBr.COC(=O)CCC1CCC(NC(=O)c2sc(C3CCNCC3)nc2C)CC1
InChIInChI=1S/C20H31N3O3S.BrH/c1-13-18(27-20(22-13)15-9-11-21-12-10-15)19(25)23-16-6-3-14(4-7-16)5-8-17(24)26-2;/h14-16,21H,3-12H2,1-2H3,(H,23,25);1H
InChIKeyLMCSUAGWTMWPKR-UHFFFAOYSA-N
XLogP3.74
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide?
The IUPAC name of methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide (CID 18969386) is methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide.
What is the SMILES notation for methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide?
The canonical SMILES for methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide is Br.COC(=O)CCC1CCC(NC(=O)c2sc(C3CCNCC3)nc2C)CC1.
What is the InChIKey of methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide?
The InChIKey is LMCSUAGWTMWPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.BrH/c1-13-18(27-20(22-13)15-9-11-21-12-10-15)19(25)23-16-6-3-14(4-7-16)5-8-17(24)26-2;/h14-16,21H,3-12H2,1-2H3,(H,23,25);1H.
What are the key properties of methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide?
methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide has a molecular weight of 474.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide is sourced from PubChem (CID 18969386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).