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

C19H30BrN3O3S — CID 18969514

IUPAC3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide
SMILESBr.Cc1nc(C2CCNCC2)sc1C(=O)NC1CCC(CCC(=O)O)CC1
InChIInChI=1S/C19H29N3O3S.BrH/c1-12-17(26-19(21-12)14-8-10-20-11-9-14)18(25)22-15-5-2-13(3-6-15)4-7-16(23)24;/h13-15,20H,2-11H2,1H3,(H,22,25)(H,23,24);1H
InChIKeySDXHQVUGRAZRFO-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.65
Rot. Bonds6

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

3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide (PubChem CID 18969514) has the molecular formula C19H30BrN3O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide.

Molecular Properties

Compound Name3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide
PubChem CID18969514
Molecular FormulaC19H30BrN3O3S
Molecular Weight460.44 g/mol
Exact Mass459.12
IUPAC Name3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide
SMILESBr.Cc1nc(C2CCNCC2)sc1C(=O)NC1CCC(CCC(=O)O)CC1
InChIInChI=1S/C19H29N3O3S.BrH/c1-12-17(26-19(21-12)14-8-10-20-11-9-14)18(25)22-15-5-2-13(3-6-15)4-7-16(23)24;/h13-15,20H,2-11H2,1H3,(H,22,25)(H,23,24);1H
InChIKeySDXHQVUGRAZRFO-UHFFFAOYSA-N
XLogP3.65
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide?
The IUPAC name of 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide (CID 18969514) is 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide.
What is the SMILES notation for 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide?
The canonical SMILES for 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide is Br.Cc1nc(C2CCNCC2)sc1C(=O)NC1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide?
The InChIKey is SDXHQVUGRAZRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.BrH/c1-12-17(26-19(21-12)14-8-10-20-11-9-14)18(25)22-15-5-2-13(3-6-15)4-7-16(23)24;/h13-15,20H,2-11H2,1H3,(H,22,25)(H,23,24);1H.
What are the key properties of 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide?
3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide has a molecular weight of 460.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoic acid;hydrobromide is sourced from PubChem (CID 18969514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).