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

C21H22FN5OS2 — CID 88874003

IUPAC(2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
SMILESCOCc1nc(NC[C@@H](N)Cc2ccc(CF)cc2)sc1-c1nc2ccncc2s1
InChIInChI=1S/C21H22FN5OS2/c1-28-12-17-19(20-26-16-6-7-24-11-18(16)29-20)30-21(27-17)25-10-15(23)8-13-2-4-14(9-22)5-3-13/h2-7,11,15H,8-10,12,23H2,1H3,(H,25,27)/t15-/m0/s1
InChIKeyQTILTAFCNDRJQJ-HNNXBMFYSA-N
MW443.57 g/mol
LogP4.41
Rot. Bonds9

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

(2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine (PubChem CID 88874003) has the molecular formula C21H22FN5OS2 and a molecular weight of 443.57 g/mol. Its IUPAC name is (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
PubChem CID88874003
Molecular FormulaC21H22FN5OS2
Molecular Weight443.57 g/mol
Exact Mass443.12
IUPAC Name(2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
SMILESCOCc1nc(NC[C@@H](N)Cc2ccc(CF)cc2)sc1-c1nc2ccncc2s1
InChIInChI=1S/C21H22FN5OS2/c1-28-12-17-19(20-26-16-6-7-24-11-18(16)29-20)30-21(27-17)25-10-15(23)8-13-2-4-14(9-22)5-3-13/h2-7,11,15H,8-10,12,23H2,1H3,(H,25,27)/t15-/m0/s1
InChIKeyQTILTAFCNDRJQJ-HNNXBMFYSA-N
XLogP4.41
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The IUPAC name of (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine (CID 88874003) is (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine is COCc1nc(NC[C@@H](N)Cc2ccc(CF)cc2)sc1-c1nc2ccncc2s1.
What is the InChIKey of (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The InChIKey is QTILTAFCNDRJQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22FN5OS2/c1-28-12-17-19(20-26-16-6-7-24-11-18(16)29-20)30-21(27-17)25-10-15(23)8-13-2-4-14(9-22)5-3-13/h2-7,11,15H,8-10,12,23H2,1H3,(H,25,27)/t15-/m0/s1.
What are the key properties of (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
(2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine has a molecular weight of 443.57 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(fluoromethyl)phenyl]-1-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 88874003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).