4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride

C19H30ClN3O3S — CID 18969437

IUPAC4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCc1nc(CCC2CCNCC2)sc1C(=O)NC1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-12-17(18(23)22-15-5-3-14(4-6-15)19(24)25)26-16(21-12)7-2-13-8-10-20-11-9-13;/h13-15,20H,2-11H2,1H3,(H,22,23)(H,24,25);1H
InChIKeySACJKLHPUGAUEA-UHFFFAOYSA-N
MW415.99 g/mol
LogP3.18
Rot. Bonds6

About 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride

4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 18969437) has the molecular formula C19H30ClN3O3S and a molecular weight of 415.99 g/mol. Its IUPAC name is 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID18969437
Molecular FormulaC19H30ClN3O3S
Molecular Weight415.99 g/mol
Exact Mass415.17
IUPAC Name4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCc1nc(CCC2CCNCC2)sc1C(=O)NC1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-12-17(18(23)22-15-5-3-14(4-6-15)19(24)25)26-16(21-12)7-2-13-8-10-20-11-9-13;/h13-15,20H,2-11H2,1H3,(H,22,23)(H,24,25);1H
InChIKeySACJKLHPUGAUEA-UHFFFAOYSA-N
XLogP3.18
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (CID 18969437) is 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is Cc1nc(CCC2CCNCC2)sc1C(=O)NC1CCC(C(=O)O)CC1.Cl.
What is the InChIKey of 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is SACJKLHPUGAUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.ClH/c1-12-17(18(23)22-15-5-3-14(4-6-15)19(24)25)26-16(21-12)7-2-13-8-10-20-11-9-13;/h13-15,20H,2-11H2,1H3,(H,22,23)(H,24,25);1H.
What are the key properties of 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?
4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 415.99 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 18969437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).