(4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride

C20H30ClN3O2S — CID 119374213

IUPAC(4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)N2CSCC2C(=O)N2CCC(N)CC2)cc1.Cl
InChIInChI=1S/C20H29N3O2S.ClH/c1-20(2,3)15-6-4-14(5-7-15)18(24)23-13-26-12-17(23)19(25)22-10-8-16(21)9-11-22;/h4-7,16-17H,8-13,21H2,1-3H3;1H
InChIKeySJMKXPXPBUOVSU-UHFFFAOYSA-N
MW412.00 g/mol
LogP2.87
Rot. Bonds2

About (4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride

(4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride (PubChem CID 119374213) has the molecular formula C20H30ClN3O2S and a molecular weight of 412.00 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride
PubChem CID119374213
Molecular FormulaC20H30ClN3O2S
Molecular Weight412.00 g/mol
Exact Mass411.17
IUPAC Name(4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)N2CSCC2C(=O)N2CCC(N)CC2)cc1.Cl
InChIInChI=1S/C20H29N3O2S.ClH/c1-20(2,3)15-6-4-14(5-7-15)18(24)23-13-26-12-17(23)19(25)22-10-8-16(21)9-11-22;/h4-7,16-17H,8-13,21H2,1-3H3;1H
InChIKeySJMKXPXPBUOVSU-UHFFFAOYSA-N
XLogP2.87
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.00
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride?
The IUPAC name of (4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride (CID 119374213) is (4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride?
The canonical SMILES for (4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride is CC(C)(C)c1ccc(C(=O)N2CSCC2C(=O)N2CCC(N)CC2)cc1.Cl.
What is the InChIKey of (4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride?
The InChIKey is SJMKXPXPBUOVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S.ClH/c1-20(2,3)15-6-4-14(5-7-15)18(24)23-13-26-12-17(23)19(25)22-10-8-16(21)9-11-22;/h4-7,16-17H,8-13,21H2,1-3H3;1H.
What are the key properties of (4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride?
(4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride has a molecular weight of 412.00 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119374213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).