(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride

About (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride

(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride (PubChem CID 87786339) has the molecular formula C28H45ClN4OS2 and a molecular weight of 553.28 g/mol. Its IUPAC name is (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name	(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
PubChem CID	87786339
Molecular Formula	C28H45ClN4OS2
Molecular Weight	553.28 g/mol
Exact Mass	552.27
IUPAC Name	(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
SMILES	CC(C)(CC1CCCCC1)[C@@H](NC(=O)[C@@H]1CSCN1)C(=S)NC1CCN(Cc2ccccc2)CC1.Cl
InChI	InChI=1S/C28H44N4OS2.ClH/c1-28(2,17-21-9-5-3-6-10-21)25(31-26(33)24-19-35-20-29-24)27(34)30-23-13-15-32(16-14-23)18-22-11-7-4-8-12-22;/h4,7-8,11-12,21,23-25,29H,3,5-6,9-10,13-20H2,1-2H3,(H,30,34)(H,31,33);1H/t24-,25-;/m0./s1
InChIKey	VPTOYNYFALLBCI-DKIIUIKKSA-N
XLogP	5.13
TPSA	56.40 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.28
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride?

The IUPAC name of (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride (CID 87786339) is (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride.

What is the SMILES notation for (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride?

The canonical SMILES for (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride is CC(C)(CC1CCCCC1)[C@@H](NC(=O)[C@@H]1CSCN1)C(=S)NC1CCN(Cc2ccccc2)CC1.Cl.

What is the InChIKey of (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride?

The InChIKey is VPTOYNYFALLBCI-DKIIUIKKSA-N. The full InChI is InChI=1S/C28H44N4OS2.ClH/c1-28(2,17-21-9-5-3-6-10-21)25(31-26(33)24-19-35-20-29-24)27(34)30-23-13-15-32(16-14-23)18-22-11-7-4-8-12-22;/h4,7-8,11-12,21,23-25,29H,3,5-6,9-10,13-20H2,1-2H3,(H,30,34)(H,31,33);1H/t24-,25-;/m0./s1.

What are the key properties of (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride?

(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride has a molecular weight of 553.28 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-3,3-dimethyl-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 87786339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).