(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride

C28H34Cl2N2O2S — CID 68907205

IUPAC(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride
SMILESCCCC[C@H](C#CC(N)c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)c1ccc(COC)cc1.Cl
InChIInChI=1S/C28H33ClN2O2S.ClH/c1-6-7-8-21(22-11-9-20(10-12-22)17-32-4)13-14-25(30)28-31-27(19(3)34-28)23-15-18(2)26(33-5)16-24(23)29;/h9-12,15-16,21,25H,6-8,17,30H2,1-5H3;1H/t21-,25?;/m1./s1
InChIKeyYHVJBZUGTFBPIF-IXBUXBJUSA-N
MW533.57 g/mol
LogP7.63
Rot. Bonds9

About (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride

(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride (PubChem CID 68907205) has the molecular formula C28H34Cl2N2O2S and a molecular weight of 533.57 g/mol. Its IUPAC name is (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride.

Molecular Properties

Compound Name(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride
PubChem CID68907205
Molecular FormulaC28H34Cl2N2O2S
Molecular Weight533.57 g/mol
Exact Mass532.17
IUPAC Name(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride
SMILESCCCC[C@H](C#CC(N)c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)c1ccc(COC)cc1.Cl
InChIInChI=1S/C28H33ClN2O2S.ClH/c1-6-7-8-21(22-11-9-20(10-12-22)17-32-4)13-14-25(30)28-31-27(19(3)34-28)23-15-18(2)26(33-5)16-24(23)29;/h9-12,15-16,21,25H,6-8,17,30H2,1-5H3;1H/t21-,25?;/m1./s1
InChIKeyYHVJBZUGTFBPIF-IXBUXBJUSA-N
XLogP7.63
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride?
The IUPAC name of (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride (CID 68907205) is (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride.
What is the SMILES notation for (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride?
The canonical SMILES for (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride is CCCC[C@H](C#CC(N)c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)c1ccc(COC)cc1.Cl.
What is the InChIKey of (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride?
The InChIKey is YHVJBZUGTFBPIF-IXBUXBJUSA-N. The full InChI is InChI=1S/C28H33ClN2O2S.ClH/c1-6-7-8-21(22-11-9-20(10-12-22)17-32-4)13-14-25(30)28-31-27(19(3)34-28)23-15-18(2)26(33-5)16-24(23)29;/h9-12,15-16,21,25H,6-8,17,30H2,1-5H3;1H/t21-,25?;/m1./s1.
What are the key properties of (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride?
(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride has a molecular weight of 533.57 g/mol, XLogP of 7.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine;hydrochloride is sourced from PubChem (CID 68907205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).