tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C29H44N4O4S2 — CID 21076805

IUPACtert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H44N4O4S2/c1-29(2,3)37-28(36)33-21-39-20-25(33)26(34)30-24(19-38-18-22-10-6-4-7-11-22)27(35)32-16-14-31(15-17-32)23-12-8-5-9-13-23/h5,8-9,12-13,22,24-25H,4,6-7,10-11,14-21H2,1-3H3,(H,30,34)/t24-,25-/m0/s1
InChIKeyVGMPGBNZOBQACE-DQEYMECFSA-N
MW576.83 g/mol
LogP4.44
Rot. Bonds8

About tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 21076805) has the molecular formula C29H44N4O4S2 and a molecular weight of 576.83 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID21076805
Molecular FormulaC29H44N4O4S2
Molecular Weight576.83 g/mol
Exact Mass576.28
IUPAC Nametert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H44N4O4S2/c1-29(2,3)37-28(36)33-21-39-20-25(33)26(34)30-24(19-38-18-22-10-6-4-7-11-22)27(35)32-16-14-31(15-17-32)23-12-8-5-9-13-23/h5,8-9,12-13,22,24-25H,4,6-7,10-11,14-21H2,1-3H3,(H,30,34)/t24-,25-/m0/s1
InChIKeyVGMPGBNZOBQACE-DQEYMECFSA-N
XLogP4.44
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.83
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate with MolForge

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Related Compounds

tert-Butyl (4R)-4-((((1R)-2-((1-benzylpiperidin-4-yl)amino)-1-(((cyclohexylmethyl)thio)methyl)-2-oxoethyl)amino)carbonyl)-1,3-thiazolidine-3-carboxylate
CID 9873591
(R)-4-[(R)-2-(4-Benzylamino-piperidin-1-yl)-1-cyclohexylmethylsulfanylmethyl-2-oxo-ethylcarbamoyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 21352112
(R)-4-[(R)-2-(4-Benzyl-piperazin-1-yl)-1-cyclohexylmethylsulfanylmethyl-2-oxo-ethylcarbamoyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 21352113
(R)-4-[(R)-1-Cyclohexylmethylsulfanylmethyl-2-oxo-2-(4-phenylamino-piperidin-1-yl)-ethylcarbamoyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 21352117
(R)-4-[(R)-1-(2-Benzylamino-ethylcarbamoyl)-2-cyclohexylmethylsulfanyl-ethylcarbamoyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 21352149
(R)-4-[(R)-2-Cyclohexylmethylsulfanyl-1-(1-phenyl-piperidin-4-ylcarbamoyl)-ethylcarbamoyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 44312860
(R)-4-[(R)-2-Cyclohexylmethylsulfanyl-1-(4-nitro-benzylcarbamoyl)-ethylcarbamoyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 44384250
(R)-4-[(R)-2-Cyclohexylmethylsulfanyl-1-(4-dimethylamino-benzylcarbamoyl)-ethylcarbamoyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 44384319
(4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide
CID 46231756
(4R)-2-(4-acetamidophenyl)-N-acetyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 46231969
(S)-tert-butyl (4-(methylthio)-1-oxo-1-(4-((2-oxo-2-(p-tolylamino)ethyl)carbamoyl)piperidin-1-yl)butan-2-yl)carbamate
CID 16399202
(4R)-2-(4-acetamidophenyl)-N-hexadecyl-3-methyl-1,3-thiazolidine-4-carboxamide
CID 44433156

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 21076805) is tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is VGMPGBNZOBQACE-DQEYMECFSA-N. The full InChI is InChI=1S/C29H44N4O4S2/c1-29(2,3)37-28(36)33-21-39-20-25(33)26(34)30-24(19-38-18-22-10-6-4-7-11-22)27(35)32-16-14-31(15-17-32)23-12-8-5-9-13-23/h5,8-9,12-13,22,24-25H,4,6-7,10-11,14-21H2,1-3H3,(H,30,34)/t24-,25-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 576.83 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 21076805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).