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

C19H19ClN6S — CID 11509538

IUPAC(2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4Cl)s3)cc12
InChIInChI=1S/C19H19ClN6S/c1-11-15-9-13(6-7-17(15)24-23-11)18-25-26-19(27-18)22-10-14(21)8-12-4-2-3-5-16(12)20/h2-7,9,14H,8,10,21H2,1H3,(H,22,26)(H,23,24)/t14-/m0/s1
InChIKeyMEXRTWCANVVSBH-AWEZNQCLSA-N
MW398.92 g/mol
LogP4.03
Rot. Bonds6

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

(2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (PubChem CID 11509538) has the molecular formula C19H19ClN6S and a molecular weight of 398.92 g/mol. Its IUPAC name is (2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
PubChem CID11509538
Molecular FormulaC19H19ClN6S
Molecular Weight398.92 g/mol
Exact Mass398.11
IUPAC Name(2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4Cl)s3)cc12
InChIInChI=1S/C19H19ClN6S/c1-11-15-9-13(6-7-17(15)24-23-11)18-25-26-19(27-18)22-10-14(21)8-12-4-2-3-5-16(12)20/h2-7,9,14H,8,10,21H2,1H3,(H,22,26)(H,23,24)/t14-/m0/s1
InChIKeyMEXRTWCANVVSBH-AWEZNQCLSA-N
XLogP4.03
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The IUPAC name of (2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (CID 11509538) is (2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is Cc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4Cl)s3)cc12.
What is the InChIKey of (2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The InChIKey is MEXRTWCANVVSBH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19ClN6S/c1-11-15-9-13(6-7-17(15)24-23-11)18-25-26-19(27-18)22-10-14(21)8-12-4-2-3-5-16(12)20/h2-7,9,14H,8,10,21H2,1H3,(H,22,26)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
(2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine has a molecular weight of 398.92 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 11509538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).