(4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride

C28H45ClN4O2S2 — CID 87786926

IUPAC(4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
SMILESCOc1ccc(CN2CCC(CNC(=S)[C@@H](CCC3CCCCC3)NC(=O)[C@@H]3CSCN3)CC2)cc1.Cl
InChIInChI=1S/C28H44N4O2S2.ClH/c1-34-24-10-7-23(8-11-24)18-32-15-13-22(14-16-32)17-29-28(35)25(12-9-21-5-3-2-4-6-21)31-27(33)26-19-36-20-30-26;/h7-8,10-11,21-22,25-26,30H,2-6,9,12-20H2,1H3,(H,29,35)(H,31,33);1H/t25-,26+;/m1./s1
InChIKeyUHKRUECXYVUTFD-QGLFPKSOSA-N
MW569.28 g/mol
LogP4.75
Rot. Bonds11

About (4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride

(4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride (PubChem CID 87786926) has the molecular formula C28H45ClN4O2S2 and a molecular weight of 569.28 g/mol. Its IUPAC name is (4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
PubChem CID87786926
Molecular FormulaC28H45ClN4O2S2
Molecular Weight569.28 g/mol
Exact Mass568.27
IUPAC Name(4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
SMILESCOc1ccc(CN2CCC(CNC(=S)[C@@H](CCC3CCCCC3)NC(=O)[C@@H]3CSCN3)CC2)cc1.Cl
InChIInChI=1S/C28H44N4O2S2.ClH/c1-34-24-10-7-23(8-11-24)18-32-15-13-22(14-16-32)17-29-28(35)25(12-9-21-5-3-2-4-6-21)31-27(33)26-19-36-20-30-26;/h7-8,10-11,21-22,25-26,30H,2-6,9,12-20H2,1H3,(H,29,35)(H,31,33);1H/t25-,26+;/m1./s1
InChIKeyUHKRUECXYVUTFD-QGLFPKSOSA-N
XLogP4.75
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.28
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride?
The IUPAC name of (4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride (CID 87786926) is (4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride?
The canonical SMILES for (4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride is COc1ccc(CN2CCC(CNC(=S)[C@@H](CCC3CCCCC3)NC(=O)[C@@H]3CSCN3)CC2)cc1.Cl.
What is the InChIKey of (4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride?
The InChIKey is UHKRUECXYVUTFD-QGLFPKSOSA-N. The full InChI is InChI=1S/C28H44N4O2S2.ClH/c1-34-24-10-7-23(8-11-24)18-32-15-13-22(14-16-32)17-29-28(35)25(12-9-21-5-3-2-4-6-21)31-27(33)26-19-36-20-30-26;/h7-8,10-11,21-22,25-26,30H,2-6,9,12-20H2,1H3,(H,29,35)(H,31,33);1H/t25-,26+;/m1./s1.
What are the key properties of (4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride?
(4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride has a molecular weight of 569.28 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2R)-4-cyclohexyl-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 87786926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).