N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine

C20H22N6S — CID 67091973

IUPACN'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine
SMILESCc1[nH]nc2ccc(-c3nnc(NCNC[C@@H](C)c4ccccc4)s3)cc12
InChIInChI=1S/C20H22N6S/c1-13(15-6-4-3-5-7-15)11-21-12-22-20-26-25-19(27-20)16-8-9-18-17(10-16)14(2)23-24-18/h3-10,13,21H,11-12H2,1-2H3,(H,22,26)(H,23,24)/t13-/m1/s1
InChIKeyYVOPKZZSPJIYEL-CYBMUJFWSA-N
MW378.51 g/mol
LogP4.15
Rot. Bonds7

About N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine

N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine (PubChem CID 67091973) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine.

Molecular Properties

Compound NameN'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine
PubChem CID67091973
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC NameN'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine
SMILESCc1[nH]nc2ccc(-c3nnc(NCNC[C@@H](C)c4ccccc4)s3)cc12
InChIInChI=1S/C20H22N6S/c1-13(15-6-4-3-5-7-15)11-21-12-22-20-26-25-19(27-20)16-8-9-18-17(10-16)14(2)23-24-18/h3-10,13,21H,11-12H2,1-2H3,(H,22,26)(H,23,24)/t13-/m1/s1
InChIKeyYVOPKZZSPJIYEL-CYBMUJFWSA-N
XLogP4.15
TPSA78.52 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 ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine?
The IUPAC name of N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine (CID 67091973) is N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine.
What is the SMILES notation for N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine?
The canonical SMILES for N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine is Cc1[nH]nc2ccc(-c3nnc(NCNC[C@@H](C)c4ccccc4)s3)cc12.
What is the InChIKey of N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine?
The InChIKey is YVOPKZZSPJIYEL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N6S/c1-13(15-6-4-3-5-7-15)11-21-12-22-20-26-25-19(27-20)16-8-9-18-17(10-16)14(2)23-24-18/h3-10,13,21H,11-12H2,1-2H3,(H,22,26)(H,23,24)/t13-/m1/s1.
What are the key properties of N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine?
N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine has a molecular weight of 378.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-phenylpropyl]methanediamine is sourced from PubChem (CID 67091973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).