[(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C17H21N3OS2 — CID 68592798

IUPAC[(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CSC[C@H]2CN)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C17H21N3OS2/c1-10-4-5-13(6-11(10)2)16-15(19-12(3)23-16)17(21)20-9-22-8-14(20)7-18/h4-6,14H,7-9,18H2,1-3H3/t14-/m1/s1
InChIKeyXLNDCGVEOLTFOD-CQSZACIVSA-N
MW347.51 g/mol
LogP3.21
Rot. Bonds3

About [(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 68592798) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is [(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID68592798
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name[(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CSC[C@H]2CN)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C17H21N3OS2/c1-10-4-5-13(6-11(10)2)16-15(19-12(3)23-16)17(21)20-9-22-8-14(20)7-18/h4-6,14H,7-9,18H2,1-3H3/t14-/m1/s1
InChIKeyXLNDCGVEOLTFOD-CQSZACIVSA-N
XLogP3.21
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 68592798) is [(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CSC[C@H]2CN)c(-c2ccc(C)c(C)c2)s1.
What is the InChIKey of [(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is XLNDCGVEOLTFOD-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-10-4-5-13(6-11(10)2)16-15(19-12(3)23-16)17(21)20-9-22-8-14(20)7-18/h4-6,14H,7-9,18H2,1-3H3/t14-/m1/s1.
What are the key properties of [(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 347.51 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 68592798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).