(4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide

C27H42N4O3S2 — CID 59084308

IUPAC(4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CN2CCC(NC(=O)[C@H](CSCC3CCCCC3)NC(=O)[C@@H]3CSCN3)CC2)cc1
InChIInChI=1S/C27H42N4O3S2/c1-34-23-9-7-20(8-10-23)15-31-13-11-22(12-14-31)29-27(33)25(30-26(32)24-17-36-19-28-24)18-35-16-21-5-3-2-4-6-21/h7-10,21-22,24-25,28H,2-6,11-19H2,1H3,(H,29,33)(H,30,32)/t24-,25-/m0/s1
InChIKeyYZJZSPYZNVAXPE-DQEYMECFSA-N
MW534.79 g/mol
LogP3.24
Rot. Bonds11

About (4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide

(4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 59084308) has the molecular formula C27H42N4O3S2 and a molecular weight of 534.79 g/mol. Its IUPAC name is (4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
PubChem CID59084308
Molecular FormulaC27H42N4O3S2
Molecular Weight534.79 g/mol
Exact Mass534.27
IUPAC Name(4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CN2CCC(NC(=O)[C@H](CSCC3CCCCC3)NC(=O)[C@@H]3CSCN3)CC2)cc1
InChIInChI=1S/C27H42N4O3S2/c1-34-23-9-7-20(8-10-23)15-31-13-11-22(12-14-31)29-27(33)25(30-26(32)24-17-36-19-28-24)18-35-16-21-5-3-2-4-6-21/h7-10,21-22,24-25,28H,2-6,11-19H2,1H3,(H,29,33)(H,30,32)/t24-,25-/m0/s1
InChIKeyYZJZSPYZNVAXPE-DQEYMECFSA-N
XLogP3.24
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.79
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide (CID 59084308) is (4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide is COc1ccc(CN2CCC(NC(=O)[C@H](CSCC3CCCCC3)NC(=O)[C@@H]3CSCN3)CC2)cc1.
What is the InChIKey of (4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is YZJZSPYZNVAXPE-DQEYMECFSA-N. The full InChI is InChI=1S/C27H42N4O3S2/c1-34-23-9-7-20(8-10-23)15-31-13-11-22(12-14-31)29-27(33)25(30-26(32)24-17-36-19-28-24)18-35-16-21-5-3-2-4-6-21/h7-10,21-22,24-25,28H,2-6,11-19H2,1H3,(H,29,33)(H,30,32)/t24-,25-/m0/s1.
What are the key properties of (4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide?
(4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 534.79 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 59084308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).