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

C20H22N6S — CID 67091967

IUPAC(2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)[C@@H](C)c4ccccc4)s3)cc12
InChIInChI=1S/C20H22N6S/c1-12(14-6-4-3-5-7-14)17(21)11-22-20-26-25-19(27-20)15-8-9-18-16(10-15)13(2)23-24-18/h3-10,12,17H,11,21H2,1-2H3,(H,22,26)(H,23,24)/t12-,17+/m0/s1
InChIKeyKXEFLXQJEFNVIL-YVEFUNNKSA-N
MW378.51 g/mol
LogP3.93
Rot. Bonds6

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

(2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine (PubChem CID 67091967) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is (2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine
PubChem CID67091967
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC Name(2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)[C@@H](C)c4ccccc4)s3)cc12
InChIInChI=1S/C20H22N6S/c1-12(14-6-4-3-5-7-14)17(21)11-22-20-26-25-19(27-20)15-8-9-18-16(10-15)13(2)23-24-18/h3-10,12,17H,11,21H2,1-2H3,(H,22,26)(H,23,24)/t12-,17+/m0/s1
InChIKeyKXEFLXQJEFNVIL-YVEFUNNKSA-N
XLogP3.93
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine 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 (2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine?
The IUPAC name of (2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine (CID 67091967) is (2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine.
What is the SMILES notation for (2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine?
The canonical SMILES for (2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine is Cc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)[C@@H](C)c4ccccc4)s3)cc12.
What is the InChIKey of (2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine?
The InChIKey is KXEFLXQJEFNVIL-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H22N6S/c1-12(14-6-4-3-5-7-14)17(21)11-22-20-26-25-19(27-20)15-8-9-18-16(10-15)13(2)23-24-18/h3-10,12,17H,11,21H2,1-2H3,(H,22,26)(H,23,24)/t12-,17+/m0/s1.
What are the key properties of (2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine?
(2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine has a molecular weight of 378.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylbutane-1,2-diamine is sourced from PubChem (CID 67091967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).