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

C18H17ClN6S — CID 11552741

IUPAC(2S)-3-(4-chlorophenyl)-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)cc1
InChIInChI=1S/C18H17ClN6S/c19-14-4-1-11(2-5-14)7-15(20)10-21-18-25-24-17(26-18)12-3-6-16-13(8-12)9-22-23-16/h1-6,8-9,15H,7,10,20H2,(H,21,25)(H,22,23)/t15-/m0/s1
InChIKeyNHCKWRFRGQYSQI-HNNXBMFYSA-N
MW384.90 g/mol
LogP3.72
Rot. Bonds6

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

(2S)-3-(4-chlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (PubChem CID 11552741) has the molecular formula C18H17ClN6S and a molecular weight of 384.90 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
PubChem CID11552741
Molecular FormulaC18H17ClN6S
Molecular Weight384.90 g/mol
Exact Mass384.09
IUPAC Name(2S)-3-(4-chlorophenyl)-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)cc1
InChIInChI=1S/C18H17ClN6S/c19-14-4-1-11(2-5-14)7-15(20)10-21-18-25-24-17(26-18)12-3-6-16-13(8-12)9-22-23-16/h1-6,8-9,15H,7,10,20H2,(H,21,25)(H,22,23)/t15-/m0/s1
InChIKeyNHCKWRFRGQYSQI-HNNXBMFYSA-N
XLogP3.72
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The IUPAC name of (2S)-3-(4-chlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (CID 11552741) is (2S)-3-(4-chlorophenyl)-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-(4-chlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-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)cc1.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The InChIKey is NHCKWRFRGQYSQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17ClN6S/c19-14-4-1-11(2-5-14)7-15(20)10-21-18-25-24-17(26-18)12-3-6-16-13(8-12)9-22-23-16/h1-6,8-9,15H,7,10,20H2,(H,21,25)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
(2S)-3-(4-chlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine has a molecular weight of 384.90 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 11552741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).