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

C19H30BrN3O3S — CID 18969357

IUPACmethyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide
SMILESBr.COC(=O)CCC1CCC(NC(=O)c2cnc(C3CCNCC3)s2)CC1
InChIInChI=1S/C19H29N3O3S.BrH/c1-25-17(23)7-4-13-2-5-15(6-3-13)22-18(24)16-12-21-19(26-16)14-8-10-20-11-9-14;/h12-15,20H,2-11H2,1H3,(H,22,24);1H
InChIKeyXUBRJOYQBFCZBR-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.43
Rot. Bonds6

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

methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide (PubChem CID 18969357) has the molecular formula C19H30BrN3O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide.

Molecular Properties

Compound Namemethyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide
PubChem CID18969357
Molecular FormulaC19H30BrN3O3S
Molecular Weight460.44 g/mol
Exact Mass459.12
IUPAC Namemethyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide
SMILESBr.COC(=O)CCC1CCC(NC(=O)c2cnc(C3CCNCC3)s2)CC1
InChIInChI=1S/C19H29N3O3S.BrH/c1-25-17(23)7-4-13-2-5-15(6-3-13)22-18(24)16-12-21-19(26-16)14-8-10-20-11-9-14;/h12-15,20H,2-11H2,1H3,(H,22,24);1H
InChIKeyXUBRJOYQBFCZBR-UHFFFAOYSA-N
XLogP3.43
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide?
The IUPAC name of methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide (CID 18969357) is methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide.
What is the SMILES notation for methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide?
The canonical SMILES for methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide is Br.COC(=O)CCC1CCC(NC(=O)c2cnc(C3CCNCC3)s2)CC1.
What is the InChIKey of methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide?
The InChIKey is XUBRJOYQBFCZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.BrH/c1-25-17(23)7-4-13-2-5-15(6-3-13)22-18(24)16-12-21-19(26-16)14-8-10-20-11-9-14;/h12-15,20H,2-11H2,1H3,(H,22,24);1H.
What are the key properties of methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide?
methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide has a molecular weight of 460.44 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate;hydrobromide is sourced from PubChem (CID 18969357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).