N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline

C16H17N3OS2 — CID 71913718

IUPACN-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline
SMILESCOCc1nc(CNc2cccc(-c3csc(C)n3)c2)cs1
InChIInChI=1S/C16H17N3OS2/c1-11-18-15(10-21-11)12-4-3-5-13(6-12)17-7-14-9-22-16(19-14)8-20-2/h3-6,9-10,17H,7-8H2,1-2H3
InChIKeyPRCNGOAESCUIMC-UHFFFAOYSA-N
MW331.47 g/mol
LogP4.33
Rot. Bonds6

About N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline

N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline (PubChem CID 71913718) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline.

Molecular Properties

Compound NameN-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline
PubChem CID71913718
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC NameN-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline
SMILESCOCc1nc(CNc2cccc(-c3csc(C)n3)c2)cs1
InChIInChI=1S/C16H17N3OS2/c1-11-18-15(10-21-11)12-4-3-5-13(6-12)17-7-14-9-22-16(19-14)8-20-2/h3-6,9-10,17H,7-8H2,1-2H3
InChIKeyPRCNGOAESCUIMC-UHFFFAOYSA-N
XLogP4.33
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline?
The IUPAC name of N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline (CID 71913718) is N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline.
What is the SMILES notation for N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline?
The canonical SMILES for N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline is COCc1nc(CNc2cccc(-c3csc(C)n3)c2)cs1.
What is the InChIKey of N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline?
The InChIKey is PRCNGOAESCUIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-11-18-15(10-21-11)12-4-3-5-13(6-12)17-7-14-9-22-16(19-14)8-20-2/h3-6,9-10,17H,7-8H2,1-2H3.
What are the key properties of N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline?
N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline has a molecular weight of 331.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)aniline is sourced from PubChem (CID 71913718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).