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

C20H22N6S — CID 46880324

IUPAC(2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine
SMILESCCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4)s3)cc12
InChIInChI=1S/C20H22N6S/c1-2-17-16-11-14(8-9-18(16)24-23-17)19-25-26-20(27-19)22-12-15(21)10-13-6-4-3-5-7-13/h3-9,11,15H,2,10,12,21H2,1H3,(H,22,26)(H,23,24)/t15-/m0/s1
InChIKeyANYCWFADTHVOPB-HNNXBMFYSA-N
MW378.51 g/mol
LogP3.63
Rot. Bonds7

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

(2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine (PubChem CID 46880324) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine
PubChem CID46880324
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC Name(2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine
SMILESCCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4)s3)cc12
InChIInChI=1S/C20H22N6S/c1-2-17-16-11-14(8-9-18(16)24-23-17)19-25-26-20(27-19)22-12-15(21)10-13-6-4-3-5-7-13/h3-9,11,15H,2,10,12,21H2,1H3,(H,22,26)(H,23,24)/t15-/m0/s1
InChIKeyANYCWFADTHVOPB-HNNXBMFYSA-N
XLogP3.63
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine (CID 46880324) is (2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine is CCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4)s3)cc12.
What is the InChIKey of (2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine?
The InChIKey is ANYCWFADTHVOPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N6S/c1-2-17-16-11-14(8-9-18(16)24-23-17)19-25-26-20(27-19)22-12-15(21)10-13-6-4-3-5-7-13/h3-9,11,15H,2,10,12,21H2,1H3,(H,22,26)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine?
(2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine has a molecular weight of 378.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-ethyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 46880324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).