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

C21H24N6S — CID 59694482

IUPAC(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)CCCc4ccccc4)s3)cc12
InChIInChI=1S/C21H24N6S/c1-14-18-12-16(10-11-19(18)25-24-14)20-26-27-21(28-20)23-13-17(22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12,17H,5,8-9,13,22H2,1H3,(H,23,27)(H,24,25)/t17-/m0/s1
InChIKeyAVBLUQJAIPLSGP-KRWDZBQOSA-N
MW392.53 g/mol
LogP4.15
Rot. Bonds8

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

(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine (PubChem CID 59694482) has the molecular formula C21H24N6S and a molecular weight of 392.53 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine
PubChem CID59694482
Molecular FormulaC21H24N6S
Molecular Weight392.53 g/mol
Exact Mass392.18
IUPAC Name(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)CCCc4ccccc4)s3)cc12
InChIInChI=1S/C21H24N6S/c1-14-18-12-16(10-11-19(18)25-24-14)20-26-27-21(28-20)23-13-17(22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12,17H,5,8-9,13,22H2,1H3,(H,23,27)(H,24,25)/t17-/m0/s1
InChIKeyAVBLUQJAIPLSGP-KRWDZBQOSA-N
XLogP4.15
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-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)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine (CID 59694482) is (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine is Cc1[nH]nc2ccc(-c3nnc(NC[C@@H](N)CCCc4ccccc4)s3)cc12.
What is the InChIKey of (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine?
The InChIKey is AVBLUQJAIPLSGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N6S/c1-14-18-12-16(10-11-19(18)25-24-14)20-26-27-21(28-20)23-13-17(22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12,17H,5,8-9,13,22H2,1H3,(H,23,27)(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine?
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine has a molecular weight of 392.53 g/mol, XLogP of 4.15, 8 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-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine is sourced from PubChem (CID 59694482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).