1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C21H20F3N5OS2 — CID 74080052

IUPAC1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOCc1nc(NCC(N)Cc2ccc(C(F)(F)F)cc2)sc1-c1nc2ccncc2s1
InChIInChI=1S/C21H20F3N5OS2/c1-30-11-16-18(19-28-15-6-7-26-10-17(15)31-19)32-20(29-16)27-9-14(25)8-12-2-4-13(5-3-12)21(22,23)24/h2-7,10,14H,8-9,11,25H2,1H3,(H,27,29)
InChIKeyQNPXGYWAPZLUDI-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.96
Rot. Bonds8

About 1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 74080052) has the molecular formula C21H20F3N5OS2 and a molecular weight of 479.55 g/mol. Its IUPAC name is 1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID74080052
Molecular FormulaC21H20F3N5OS2
Molecular Weight479.55 g/mol
Exact Mass479.11
IUPAC Name1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOCc1nc(NCC(N)Cc2ccc(C(F)(F)F)cc2)sc1-c1nc2ccncc2s1
InChIInChI=1S/C21H20F3N5OS2/c1-30-11-16-18(19-28-15-6-7-26-10-17(15)31-19)32-20(29-16)27-9-14(25)8-12-2-4-13(5-3-12)21(22,23)24/h2-7,10,14H,8-9,11,25H2,1H3,(H,27,29)
InChIKeyQNPXGYWAPZLUDI-UHFFFAOYSA-N
XLogP4.96
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of 1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 74080052) is 1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for 1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is COCc1nc(NCC(N)Cc2ccc(C(F)(F)F)cc2)sc1-c1nc2ccncc2s1.
What is the InChIKey of 1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is QNPXGYWAPZLUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5OS2/c1-30-11-16-18(19-28-15-6-7-26-10-17(15)31-19)32-20(29-16)27-9-14(25)8-12-2-4-13(5-3-12)21(22,23)24/h2-7,10,14H,8-9,11,25H2,1H3,(H,27,29).
What are the key properties of 1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 479.55 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 74080052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).