(2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine

C19H19FN6OS — CID 59694451

IUPAC(2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine
SMILESCOc1ccc(C[C@H](N)CNc2nnc(-c3cc4cn[nH]c4cc3F)s2)cc1
InChIInChI=1S/C19H19FN6OS/c1-27-14-4-2-11(3-5-14)6-13(21)10-22-19-26-25-18(28-19)15-7-12-9-23-24-17(12)8-16(15)20/h2-5,7-9,13H,6,10,21H2,1H3,(H,22,26)(H,23,24)/t13-/m0/s1
InChIKeyPAFRSFYQFZLQKH-ZDUSSCGKSA-N
MW398.47 g/mol
LogP3.21
Rot. Bonds7

About (2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine

(2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine (PubChem CID 59694451) has the molecular formula C19H19FN6OS and a molecular weight of 398.47 g/mol. Its IUPAC name is (2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine
PubChem CID59694451
Molecular FormulaC19H19FN6OS
Molecular Weight398.47 g/mol
Exact Mass398.13
IUPAC Name(2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine
SMILESCOc1ccc(C[C@H](N)CNc2nnc(-c3cc4cn[nH]c4cc3F)s2)cc1
InChIInChI=1S/C19H19FN6OS/c1-27-14-4-2-11(3-5-14)6-13(21)10-22-19-26-25-18(28-19)15-7-12-9-23-24-17(12)8-16(15)20/h2-5,7-9,13H,6,10,21H2,1H3,(H,22,26)(H,23,24)/t13-/m0/s1
InChIKeyPAFRSFYQFZLQKH-ZDUSSCGKSA-N
XLogP3.21
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine (CID 59694451) is (2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine is COc1ccc(C[C@H](N)CNc2nnc(-c3cc4cn[nH]c4cc3F)s2)cc1.
What is the InChIKey of (2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine?
The InChIKey is PAFRSFYQFZLQKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19FN6OS/c1-27-14-4-2-11(3-5-14)6-13(21)10-22-19-26-25-18(28-19)15-7-12-9-23-24-17(12)8-16(15)20/h2-5,7-9,13H,6,10,21H2,1H3,(H,22,26)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine?
(2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine has a molecular weight of 398.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(6-fluoro-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propane-1,2-diamine is sourced from PubChem (CID 59694451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).