(2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine

C20H17F2N5S — CID 11560334

IUPAC(2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H17F2N5S/c21-16-5-12(6-17(22)9-16)7-18(23)11-25-20-27-26-19(28-20)14-1-2-15-10-24-4-3-13(15)8-14/h1-6,8-10,18H,7,11,23H2,(H,25,27)/t18-/m0/s1
InChIKeyWLUVOFFSQYABAV-SFHVURJKSA-N
MW397.45 g/mol
LogP4.01
Rot. Bonds6

About (2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine

(2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine (PubChem CID 11560334) has the molecular formula C20H17F2N5S and a molecular weight of 397.45 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
PubChem CID11560334
Molecular FormulaC20H17F2N5S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Name(2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H17F2N5S/c21-16-5-12(6-17(22)9-16)7-18(23)11-25-20-27-26-19(28-20)14-1-2-15-10-24-4-3-13(15)8-14/h1-6,8-10,18H,7,11,23H2,(H,25,27)/t18-/m0/s1
InChIKeyWLUVOFFSQYABAV-SFHVURJKSA-N
XLogP4.01
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-naphthalen-1-yl-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine
CID 1090779
(S)-N1-(5-(isoquinolin-6-yl)-1,3,4-thiadiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 11568147
(S)-N1-(5-(3-aminoisoquinolin-6-yl)thiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 23654594
(S)-N1-(5-(isoquinolin-6-yl)thiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 23654922
(S)-N1-(5-(3-methylisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 46880407
2-Isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 58430684
2-naphthalen-2-yl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 49853262
5-[3-(2-fluorophenyl)-1H-indol-5-yl]-N-[(3S)-piperidin-3-yl]-1,3,4-thiadiazol-2-amine
CID 68356709
1-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 56658801
[2-Amino-1-(2-phenylethyl)ethyl](5-(6-isoquinolyl)(1,3,4-thiadiazol-2-yl))amine
CID 24759776
n3-(5-(Isoquinolin-6-yl)-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine
CID 24849348
(2S)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 11582754

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine (CID 11560334) is (2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine is N[C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1cc(F)cc(F)c1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine?
The InChIKey is WLUVOFFSQYABAV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17F2N5S/c21-16-5-12(6-17(22)9-16)7-18(23)11-25-20-27-26-19(28-20)14-1-2-15-10-24-4-3-13(15)8-14/h1-6,8-10,18H,7,11,23H2,(H,25,27)/t18-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine?
(2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine has a molecular weight of 397.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine is sourced from PubChem (CID 11560334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).