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

C27H31Cl2FN2OS — CID 87620206

IUPAC4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)pentyl]-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](CCCC)c1ccc(C)c(F)c1.Cl
InChIInChI=1S/C27H30ClFN2OS.ClH/c1-7-9-10-24(20-12-11-17(3)23(29)15-20)31(13-8-2)27-30-26(19(5)33-27)21-14-18(4)25(32-6)16-22(21)28;/h2,11-12,14-16,24H,7,9-10,13H2,1,3-6H3;1H/t24-;/m0./s1
InChIKeyLWWDYICCOYDRAV-JIDHJSLPSA-N
MW521.53 g/mol
LogP8.33
Rot. Bonds9

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

4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)pentyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride (PubChem CID 87620206) has the molecular formula C27H31Cl2FN2OS and a molecular weight of 521.53 g/mol. Its IUPAC name is 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)pentyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)pentyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride
PubChem CID87620206
Molecular FormulaC27H31Cl2FN2OS
Molecular Weight521.53 g/mol
Exact Mass520.15
IUPAC Name4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)pentyl]-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](CCCC)c1ccc(C)c(F)c1.Cl
InChIInChI=1S/C27H30ClFN2OS.ClH/c1-7-9-10-24(20-12-11-17(3)23(29)15-20)31(13-8-2)27-30-26(19(5)33-27)21-14-18(4)25(32-6)16-22(21)28;/h2,11-12,14-16,24H,7,9-10,13H2,1,3-6H3;1H/t24-;/m0./s1
InChIKeyLWWDYICCOYDRAV-JIDHJSLPSA-N
XLogP8.33
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 58.33
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)-1-(3-fluoro-4-methylphenyl)pentyl]-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)-1-(3-fluoro-4-methylphenyl)pentyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride (CID 87620206) is 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)pentyl]-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)-1-(3-fluoro-4-methylphenyl)pentyl]-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)-1-(3-fluoro-4-methylphenyl)pentyl]-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](CCCC)c1ccc(C)c(F)c1.Cl.
What is the InChIKey of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)pentyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is LWWDYICCOYDRAV-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H30ClFN2OS.ClH/c1-7-9-10-24(20-12-11-17(3)23(29)15-20)31(13-8-2)27-30-26(19(5)33-27)21-14-18(4)25(32-6)16-22(21)28;/h2,11-12,14-16,24H,7,9-10,13H2,1,3-6H3;1H/t24-;/m0./s1.
What are the key properties of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)pentyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride?
4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)pentyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 521.53 g/mol, XLogP of 8.33, 9 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)-1-(3-fluoro-4-methylphenyl)pentyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 87620206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).