4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine

C27H30ClFN2O2S — CID 87620200

IUPAC4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine
SMILESC#CCN(c1nc(-c2cc(C)ccc2OCCl)c(C)s1)[C@@H](CCC)c1ccc(COC)c(F)c1
InChIInChI=1S/C27H30ClFN2O2S/c1-6-8-24(20-10-11-21(16-32-5)23(29)15-20)31(13-7-2)27-30-26(19(4)34-27)22-14-18(3)9-12-25(22)33-17-28/h2,9-12,14-15,24H,6,8,13,16-17H2,1,3-5H3/t24-/m0/s1
InChIKeyONRLMWNPUNKCJP-DEOSSOPVSA-N
MW501.07 g/mol
LogP7.27
Rot. Bonds11

About 4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine

4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine (PubChem CID 87620200) has the molecular formula C27H30ClFN2O2S and a molecular weight of 501.07 g/mol. Its IUPAC name is 4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine
PubChem CID87620200
Molecular FormulaC27H30ClFN2O2S
Molecular Weight501.07 g/mol
Exact Mass500.17
IUPAC Name4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine
SMILESC#CCN(c1nc(-c2cc(C)ccc2OCCl)c(C)s1)[C@@H](CCC)c1ccc(COC)c(F)c1
InChIInChI=1S/C27H30ClFN2O2S/c1-6-8-24(20-10-11-21(16-32-5)23(29)15-20)31(13-7-2)27-30-26(19(4)34-27)22-14-18(3)9-12-25(22)33-17-28/h2,9-12,14-15,24H,6,8,13,16-17H2,1,3-5H3/t24-/m0/s1
InChIKeyONRLMWNPUNKCJP-DEOSSOPVSA-N
XLogP7.27
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.07
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine (CID 87620200) is 4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine is C#CCN(c1nc(-c2cc(C)ccc2OCCl)c(C)s1)[C@@H](CCC)c1ccc(COC)c(F)c1.
What is the InChIKey of 4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?
The InChIKey is ONRLMWNPUNKCJP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30ClFN2O2S/c1-6-8-24(20-10-11-21(16-32-5)23(29)15-20)31(13-7-2)27-30-26(19(4)34-27)22-14-18(3)9-12-25(22)33-17-28/h2,9-12,14-15,24H,6,8,13,16-17H2,1,3-5H3/t24-/m0/s1.
What are the key properties of 4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?
4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine has a molecular weight of 501.07 g/mol, XLogP of 7.27, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethoxy)-5-methylphenyl]-N-[(1S)-1-[3-fluoro-4-(methoxymethyl)phenyl]butyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine is sourced from PubChem (CID 87620200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).