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

C26H28Cl2N2OS — CID 87620404

IUPAC4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride
SMILESC#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccccc1.Cl
InChIInChI=1S/C26H27ClN2OS.ClH/c1-5-13-29(23(15-19-11-12-19)20-9-7-6-8-10-20)26-28-25(18(3)31-26)21-14-17(2)24(30-4)16-22(21)27;/h1,6-10,14,16,19,23H,11-13,15H2,2-4H3;1H/t23-;/m0./s1
InChIKeyNHJNTZDVOJGMLD-BQAIUKQQSA-N
MW487.50 g/mol
LogP7.49
Rot. Bonds8

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

4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride (PubChem CID 87620404) has the molecular formula C26H28Cl2N2OS and a molecular weight of 487.50 g/mol. Its IUPAC name is 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride
PubChem CID87620404
Molecular FormulaC26H28Cl2N2OS
Molecular Weight487.50 g/mol
Exact Mass486.13
IUPAC Name4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride
SMILESC#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccccc1.Cl
InChIInChI=1S/C26H27ClN2OS.ClH/c1-5-13-29(23(15-19-11-12-19)20-9-7-6-8-10-20)26-28-25(18(3)31-26)21-14-17(2)24(30-4)16-22(21)27;/h1,6-10,14,16,19,23H,11-13,15H2,2-4H3;1H/t23-;/m0./s1
InChIKeyNHJNTZDVOJGMLD-BQAIUKQQSA-N
XLogP7.49
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 57.49
H-Bond Donors ≤ 50
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 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride (CID 87620404) is 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-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)c1ccccc1.Cl.
What is the InChIKey of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is NHJNTZDVOJGMLD-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H27ClN2OS.ClH/c1-5-13-29(23(15-19-11-12-19)20-9-7-6-8-10-20)26-28-25(18(3)31-26)21-14-17(2)24(30-4)16-22(21)27;/h1,6-10,14,16,19,23H,11-13,15H2,2-4H3;1H/t23-;/m0./s1.
What are the key properties of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride?
4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 487.50 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-phenylethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 87620404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).