N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline

C28H29ClN2S — CID 58933179

IUPACN-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(-c2cccc(Cl)c2)cs1
InChIInChI=1S/C28H29ClN2S/c1-18(2)23-14-9-15-24(19(3)4)27(23)31-26(20-10-6-5-7-11-20)28-30-25(17-32-28)21-12-8-13-22(29)16-21/h5-19,26,31H,1-4H3
InChIKeyGBDAUTRALZIGLD-UHFFFAOYSA-N
MW461.07 g/mol
LogP8.91
Rot. Bonds7

About N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline

N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline (PubChem CID 58933179) has the molecular formula C28H29ClN2S and a molecular weight of 461.07 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
PubChem CID58933179
Molecular FormulaC28H29ClN2S
Molecular Weight461.07 g/mol
Exact Mass460.17
IUPAC NameN-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(-c2cccc(Cl)c2)cs1
InChIInChI=1S/C28H29ClN2S/c1-18(2)23-14-9-15-24(19(3)4)27(23)31-26(20-10-6-5-7-11-20)28-30-25(17-32-28)21-12-8-13-22(29)16-21/h5-19,26,31H,1-4H3
InChIKeyGBDAUTRALZIGLD-UHFFFAOYSA-N
XLogP8.91
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.07
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline (CID 58933179) is N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline is CC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(-c2cccc(Cl)c2)cs1.
What is the InChIKey of N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is GBDAUTRALZIGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2S/c1-18(2)23-14-9-15-24(19(3)4)27(23)31-26(20-10-6-5-7-11-20)28-30-25(17-32-28)21-12-8-13-22(29)16-21/h5-19,26,31H,1-4H3.
What are the key properties of N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline?
N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 461.07 g/mol, XLogP of 8.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 58933179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).