(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenyloct-2-yn-1-amine

C26H29ClN2OS — CID 68907799

IUPAC(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenyloct-2-yn-1-amine
SMILESCCCC[C@H](C#CC(N)c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)c1ccccc1
InChIInChI=1S/C26H29ClN2OS/c1-5-6-10-20(19-11-8-7-9-12-19)13-14-23(28)26-29-25(18(3)31-26)21-15-17(2)24(30-4)16-22(21)27/h7-9,11-12,15-16,20,23H,5-6,10,28H2,1-4H3/t20-,23?/m1/s1
InChIKeyADABYBYFKALNFB-PPUHSXQSSA-N
MW453.05 g/mol
LogP7.07
Rot. Bonds7

About (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenyloct-2-yn-1-amine

(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenyloct-2-yn-1-amine (PubChem CID 68907799) has the molecular formula C26H29ClN2OS and a molecular weight of 453.05 g/mol. Its IUPAC name is (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenyloct-2-yn-1-amine.

Molecular Properties

Compound Name(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenyloct-2-yn-1-amine
PubChem CID68907799
Molecular FormulaC26H29ClN2OS
Molecular Weight453.05 g/mol
Exact Mass452.17
IUPAC Name(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenyloct-2-yn-1-amine
SMILESCCCC[C@H](C#CC(N)c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)c1ccccc1
InChIInChI=1S/C26H29ClN2OS/c1-5-6-10-20(19-11-8-7-9-12-19)13-14-23(28)26-29-25(18(3)31-26)21-15-17(2)24(30-4)16-22(21)27/h7-9,11-12,15-16,20,23H,5-6,10,28H2,1-4H3/t20-,23?/m1/s1
InChIKeyADABYBYFKALNFB-PPUHSXQSSA-N
XLogP7.07
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.05
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenyloct-2-yn-1-amine?
The IUPAC name of (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenyloct-2-yn-1-amine (CID 68907799) is (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenyloct-2-yn-1-amine.
What is the SMILES notation for (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenyloct-2-yn-1-amine?
The canonical SMILES for (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenyloct-2-yn-1-amine is CCCC[C@H](C#CC(N)c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)c1ccccc1.
What is the InChIKey of (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenyloct-2-yn-1-amine?
The InChIKey is ADABYBYFKALNFB-PPUHSXQSSA-N. The full InChI is InChI=1S/C26H29ClN2OS/c1-5-6-10-20(19-11-8-7-9-12-19)13-14-23(28)26-29-25(18(3)31-26)21-15-17(2)24(30-4)16-22(21)27/h7-9,11-12,15-16,20,23H,5-6,10,28H2,1-4H3/t20-,23?/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-phenyloct-2-yn-1-amine?
(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenyloct-2-yn-1-amine has a molecular weight of 453.05 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenyloct-2-yn-1-amine is sourced from PubChem (CID 68907799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).