(2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine

C21H20F2N4S — CID 163675056

IUPAC(2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)CC1=C[C@H](F)CC(F)=C1
InChIInChI=1S/C21H20F2N4S/c22-17-5-13(6-18(23)9-17)7-19(24)11-26-21-27-12-20(28-21)15-1-2-16-10-25-4-3-14(16)8-15/h1-6,8,10,12,17,19H,7,9,11,24H2,(H,26,27)/t17-,19-/m0/s1
InChIKeyJFXYLNZYNYSNEC-HKUYNNGSSA-N
MW398.48 g/mol
LogP5.01
Rot. Bonds6

About (2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine

(2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine (PubChem CID 163675056) has the molecular formula C21H20F2N4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
PubChem CID163675056
Molecular FormulaC21H20F2N4S
Molecular Weight398.48 g/mol
Exact Mass398.14
IUPAC Name(2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)CC1=C[C@H](F)CC(F)=C1
InChIInChI=1S/C21H20F2N4S/c22-17-5-13(6-18(23)9-17)7-19(24)11-26-21-27-12-20(28-21)15-1-2-16-10-25-4-3-14(16)8-15/h1-6,8,10,12,17,19H,7,9,11,24H2,(H,26,27)/t17-,19-/m0/s1
InChIKeyJFXYLNZYNYSNEC-HKUYNNGSSA-N
XLogP5.01
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-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-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine?
The IUPAC name of (2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine (CID 163675056) is (2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine.
What is the SMILES notation for (2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine?
The canonical SMILES for (2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine is N[C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)CC1=C[C@H](F)CC(F)=C1.
What is the InChIKey of (2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine?
The InChIKey is JFXYLNZYNYSNEC-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H20F2N4S/c22-17-5-13(6-18(23)9-17)7-19(24)11-26-21-27-12-20(28-21)15-1-2-16-10-25-4-3-14(16)8-15/h1-6,8,10,12,17,19H,7,9,11,24H2,(H,26,27)/t17-,19-/m0/s1.
What are the key properties of (2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine?
(2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine has a molecular weight of 398.48 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3R)-3,5-difluorocyclohexa-1,5-dien-1-yl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine is sourced from PubChem (CID 163675056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).