(4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride

C23H34ClN3O3S2 — CID 70281441

IUPAC(4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)[C@H](CSC[C@@H]2C[C@H]3CC[C@H]2C3)NC(=O)[C@@H]2CSCN2)cc1.Cl
InChIInChI=1S/C23H33N3O3S2.ClH/c1-29-19-6-3-15(4-7-19)10-24-22(27)21(26-23(28)20-12-31-14-25-20)13-30-11-18-9-16-2-5-17(18)8-16;/h3-4,6-7,16-18,20-21,25H,2,5,8-14H2,1H3,(H,24,27)(H,26,28);1H/t16-,17-,18-,20-,21-;/m0./s1
InChIKeyONCJYHUDHZPZHK-PYFCECGBSA-N
MW500.13 g/mol
LogP3.05
Rot. Bonds10

About (4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride

(4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride (PubChem CID 70281441) has the molecular formula C23H34ClN3O3S2 and a molecular weight of 500.13 g/mol. Its IUPAC name is (4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
PubChem CID70281441
Molecular FormulaC23H34ClN3O3S2
Molecular Weight500.13 g/mol
Exact Mass499.17
IUPAC Name(4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)[C@H](CSC[C@@H]2C[C@H]3CC[C@H]2C3)NC(=O)[C@@H]2CSCN2)cc1.Cl
InChIInChI=1S/C23H33N3O3S2.ClH/c1-29-19-6-3-15(4-7-19)10-24-22(27)21(26-23(28)20-12-31-14-25-20)13-30-11-18-9-16-2-5-17(18)8-16;/h3-4,6-7,16-18,20-21,25H,2,5,8-14H2,1H3,(H,24,27)(H,26,28);1H/t16-,17-,18-,20-,21-;/m0./s1
InChIKeyONCJYHUDHZPZHK-PYFCECGBSA-N
XLogP3.05
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.13
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 18173297
(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
(4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 87822289
N-[4-(4-methoxyphenyl)butan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119288084
(2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide
CID 58783517
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 11915183
N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-thiazolidine-4-carboxamide
CID 63683998
N-[1-(4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119280182
tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 54205240
N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 110793789
tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate
CID 21076685
N-[(3-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119265285

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride?
The IUPAC name of (4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride (CID 70281441) is (4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride?
The canonical SMILES for (4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride is COc1ccc(CNC(=O)[C@H](CSC[C@@H]2C[C@H]3CC[C@H]2C3)NC(=O)[C@@H]2CSCN2)cc1.Cl.
What is the InChIKey of (4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride?
The InChIKey is ONCJYHUDHZPZHK-PYFCECGBSA-N. The full InChI is InChI=1S/C23H33N3O3S2.ClH/c1-29-19-6-3-15(4-7-19)10-24-22(27)21(26-23(28)20-12-31-14-25-20)13-30-11-18-9-16-2-5-17(18)8-16;/h3-4,6-7,16-18,20-21,25H,2,5,8-14H2,1H3,(H,24,27)(H,26,28);1H/t16-,17-,18-,20-,21-;/m0./s1.
What are the key properties of (4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride?
(4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride has a molecular weight of 500.13 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 70281441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).