tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride

C31H49ClN4O4S2 — CID 69317692

IUPACtert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C31H48N4O4S2.ClH/c1-31(2,3)39-30(38)35-22-41-21-27(35)29(37)33-26(20-40-19-24-12-8-5-9-13-24)28(36)32-25-14-16-34(17-15-25)18-23-10-6-4-7-11-23;/h4,6-7,10-11,24-27H,5,8-9,12-22H2,1-3H3,(H,32,36)(H,33,37);1H/t26-,27-;/m0./s1
InChIKeyQVHOOUKPNHSDEP-WMXJXTQLSA-N
MW641.34 g/mol
LogP5.30
Rot. Bonds10

About tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride

tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride (PubChem CID 69317692) has the molecular formula C31H49ClN4O4S2 and a molecular weight of 641.34 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride
PubChem CID69317692
Molecular FormulaC31H49ClN4O4S2
Molecular Weight641.34 g/mol
Exact Mass640.29
IUPAC Nametert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C31H48N4O4S2.ClH/c1-31(2,3)39-30(38)35-22-41-21-27(35)29(37)33-26(20-40-19-24-12-8-5-9-13-24)28(36)32-25-14-16-34(17-15-25)18-23-10-6-4-7-11-23;/h4,6-7,10-11,24-27H,5,8-9,12-22H2,1-3H3,(H,32,36)(H,33,37);1H/t26-,27-;/m0./s1
InChIKeyQVHOOUKPNHSDEP-WMXJXTQLSA-N
XLogP5.30
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.34
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

(E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 21352138
(4R)-N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 21352132
tert-butyl (4R)-4-[[(1R)-1-[(1-benzylpiperidin-4-yl)amino]oxy-2-(cyclohexylmethylsulfanyl)ethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 91313287
tert-butyl 2-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 69320607
tert-butyl (4R)-4-[[1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexylsulfanyl-1-oxobutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 59084274
tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrobromide
CID 87782466
tert-butyl (4R)-4-[[(2R)-1-[2-acetyloxyethyl-(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 59084224
N-[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]-3-cyclopentylsulfonyl-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 69211617
tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 138654501
tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate
CID 18173409
tert-butyl (4R)-4-[[(E)-3-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethylsulfanyl)-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 142170304
tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[3-(N-methylanilino)anilino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 59123903

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride (CID 69317692) is tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1.Cl.
What is the InChIKey of tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride?
The InChIKey is QVHOOUKPNHSDEP-WMXJXTQLSA-N. The full InChI is InChI=1S/C31H48N4O4S2.ClH/c1-31(2,3)39-30(38)35-22-41-21-27(35)29(37)33-26(20-40-19-24-12-8-5-9-13-24)28(36)32-25-14-16-34(17-15-25)18-23-10-6-4-7-11-23;/h4,6-7,10-11,24-27H,5,8-9,12-22H2,1-3H3,(H,32,36)(H,33,37);1H/t26-,27-;/m0./s1.
What are the key properties of tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride?
tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride has a molecular weight of 641.34 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 69317692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).