4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline

C19H16F2N2O2S — CID 90393632

IUPAC4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1cc2c(cc1-c1ccc(NCc3scnc3C)cc1)OC(F)(F)O2
InChIInChI=1S/C19H16F2N2O2S/c1-11-7-16-17(25-19(20,21)24-16)8-15(11)13-3-5-14(6-4-13)22-9-18-12(2)23-10-26-18/h3-8,10,22H,9H2,1-2H3
InChIKeyBGWPRBKIBIGRAW-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.36
Rot. Bonds4

About 4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline

4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 90393632) has the molecular formula C19H16F2N2O2S and a molecular weight of 374.41 g/mol. Its IUPAC name is 4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID90393632
Molecular FormulaC19H16F2N2O2S
Molecular Weight374.41 g/mol
Exact Mass374.09
IUPAC Name4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1cc2c(cc1-c1ccc(NCc3scnc3C)cc1)OC(F)(F)O2
InChIInChI=1S/C19H16F2N2O2S/c1-11-7-16-17(25-19(20,21)24-16)8-15(11)13-3-5-14(6-4-13)22-9-18-12(2)23-10-26-18/h3-8,10,22H,9H2,1-2H3
InChIKeyBGWPRBKIBIGRAW-UHFFFAOYSA-N
XLogP5.36
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline (CID 90393632) is 4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline is Cc1cc2c(cc1-c1ccc(NCc3scnc3C)cc1)OC(F)(F)O2.
What is the InChIKey of 4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is BGWPRBKIBIGRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2S/c1-11-7-16-17(25-19(20,21)24-16)8-15(11)13-3-5-14(6-4-13)22-9-18-12(2)23-10-26-18/h3-8,10,22H,9H2,1-2H3.
What are the key properties of 4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline?
4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 374.41 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 90393632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).