N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride

C26H27BrCl2N2OS — CID 87619520

About N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride

N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride (PubChem CID 87619520) has the molecular formula C26H27BrCl2N2OS and a molecular weight of 566.39 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride
• PubChem CID: 87619520
• Molecular Formula: C26H27BrCl2N2OS
• Molecular Weight: 566.39 g/mol
• Exact Mass: 564.04
• IUPAC Name: N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride
• SMILES: C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(Br)cc1.Cl
• InChI: InChI=1S/C26H26BrClN2OS.ClH/c1-5-12-30(23(14-18-6-7-18)19-8-10-20(27)11-9-19)26-29-25(17(3)32-26)21-13-16(2)24(31-4)15-22(21)28;/h1,8-11,13,15,18,23H,6-7,12,14H2,2-4H3;1H/t23-;/m0./s1
• InChIKey: MGKRHGBJYMGBOI-BQAIUKQQSA-N
• XLogP: 8.25
• TPSA: 25.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.39
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride?

The IUPAC name of N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride (CID 87619520) is N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride.

What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride?

The canonical SMILES for N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride is C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(Br)cc1.Cl.

What is the InChIKey of N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride?

The InChIKey is MGKRHGBJYMGBOI-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H26BrClN2OS.ClH/c1-5-12-30(23(14-18-6-7-18)19-8-10-20(27)11-9-19)26-29-25(17(3)32-26)21-13-16(2)24(31-4)15-22(21)28;/h1,8-11,13,15,18,23H,6-7,12,14H2,2-4H3;1H/t23-;/m0./s1.

What are the key properties of N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride?

N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 566.39 g/mol, XLogP of 8.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-bromophenyl)-2-cyclopropylethyl]-4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 87619520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).