(2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine

C18H16Cl2N6S — CID 11676096

IUPAC(2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N6S/c19-13-3-1-10(15(20)7-13)6-14(21)9-22-18-26-25-17(27-18)11-2-4-16-12(5-11)8-23-24-16/h1-5,7-8,14H,6,9,21H2,(H,22,26)(H,23,24)/t14-/m0/s1
InChIKeyQGBOALFDSLDKNK-AWEZNQCLSA-N
MW419.34 g/mol
LogP4.37
Rot. Bonds6

About (2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine

(2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (PubChem CID 11676096) has the molecular formula C18H16Cl2N6S and a molecular weight of 419.34 g/mol. Its IUPAC name is (2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
PubChem CID11676096
Molecular FormulaC18H16Cl2N6S
Molecular Weight419.34 g/mol
Exact Mass418.05
IUPAC Name(2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N6S/c19-13-3-1-10(15(20)7-13)6-14(21)9-22-18-26-25-17(27-18)11-2-4-16-12(5-11)8-23-24-16/h1-5,7-8,14H,6,9,21H2,(H,22,26)(H,23,24)/t14-/m0/s1
InChIKeyQGBOALFDSLDKNK-AWEZNQCLSA-N
XLogP4.37
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The IUPAC name of (2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (CID 11676096) is (2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is N[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The InChIKey is QGBOALFDSLDKNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16Cl2N6S/c19-13-3-1-10(15(20)7-13)6-14(21)9-22-18-26-25-17(27-18)11-2-4-16-12(5-11)8-23-24-16/h1-5,7-8,14H,6,9,21H2,(H,22,26)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
(2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine has a molecular weight of 419.34 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dichlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 11676096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).