(2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone

C13H14F2N4OS — CID 145140408

IUPAC(2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone
SMILESCN(C)Cc1cc(F)c(C(=O)c2sc(N)nc2N)c(F)c1
InChIInChI=1S/C13H14F2N4OS/c1-19(2)5-6-3-7(14)9(8(15)4-6)10(20)11-12(16)18-13(17)21-11/h3-4H,5,16H2,1-2H3,(H2,17,18)
InChIKeyHYKGFWUOCMYCSN-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.88
Rot. Bonds4

About (2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone

(2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone (PubChem CID 145140408) has the molecular formula C13H14F2N4OS and a molecular weight of 312.35 g/mol. Its IUPAC name is (2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone.

Molecular Properties

Compound Name(2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone
PubChem CID145140408
Molecular FormulaC13H14F2N4OS
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name(2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone
SMILESCN(C)Cc1cc(F)c(C(=O)c2sc(N)nc2N)c(F)c1
InChIInChI=1S/C13H14F2N4OS/c1-19(2)5-6-3-7(14)9(8(15)4-6)10(20)11-12(16)18-13(17)21-11/h3-4H,5,16H2,1-2H3,(H2,17,18)
InChIKeyHYKGFWUOCMYCSN-UHFFFAOYSA-N
XLogP1.88
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone?
The IUPAC name of (2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone (CID 145140408) is (2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone.
What is the SMILES notation for (2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone?
The canonical SMILES for (2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone is CN(C)Cc1cc(F)c(C(=O)c2sc(N)nc2N)c(F)c1.
What is the InChIKey of (2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone?
The InChIKey is HYKGFWUOCMYCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4OS/c1-19(2)5-6-3-7(14)9(8(15)4-6)10(20)11-12(16)18-13(17)21-11/h3-4H,5,16H2,1-2H3,(H2,17,18).
What are the key properties of (2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone?
(2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone has a molecular weight of 312.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diamino-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]methanone is sourced from PubChem (CID 145140408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).