3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine

C21H26N6S — CID 71179060

IUPAC3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine
SMILESCC(C)c1ccc(C[C@@H](N)CN2N=C(c3ccc4[nH]ncc4c3)SC2N)cc1
InChIInChI=1S/C21H26N6S/c1-13(2)15-5-3-14(4-6-15)9-18(22)12-27-21(23)28-20(26-27)16-7-8-19-17(10-16)11-24-25-19/h3-8,10-11,13,18,21H,9,12,22-23H2,1-2H3,(H,24,25)/t18-,21?/m1/s1
InChIKeyDXUGMLBBAOVOOR-ITUIMRKVSA-N
MW394.55 g/mol
LogP3.21
Rot. Bonds6

About 3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine

3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine (PubChem CID 71179060) has the molecular formula C21H26N6S and a molecular weight of 394.55 g/mol. Its IUPAC name is 3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine
PubChem CID71179060
Molecular FormulaC21H26N6S
Molecular Weight394.55 g/mol
Exact Mass394.19
IUPAC Name3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine
SMILESCC(C)c1ccc(C[C@@H](N)CN2N=C(c3ccc4[nH]ncc4c3)SC2N)cc1
InChIInChI=1S/C21H26N6S/c1-13(2)15-5-3-14(4-6-15)9-18(22)12-27-21(23)28-20(26-27)16-7-8-19-17(10-16)11-24-25-19/h3-8,10-11,13,18,21H,9,12,22-23H2,1-2H3,(H,24,25)/t18-,21?/m1/s1
InChIKeyDXUGMLBBAOVOOR-ITUIMRKVSA-N
XLogP3.21
TPSA96.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine?
The IUPAC name of 3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine (CID 71179060) is 3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine is CC(C)c1ccc(C[C@@H](N)CN2N=C(c3ccc4[nH]ncc4c3)SC2N)cc1.
What is the InChIKey of 3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine?
The InChIKey is DXUGMLBBAOVOOR-ITUIMRKVSA-N. The full InChI is InChI=1S/C21H26N6S/c1-13(2)15-5-3-14(4-6-15)9-18(22)12-27-21(23)28-20(26-27)16-7-8-19-17(10-16)11-24-25-19/h3-8,10-11,13,18,21H,9,12,22-23H2,1-2H3,(H,24,25)/t18-,21?/m1/s1.
What are the key properties of 3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine?
3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine has a molecular weight of 394.55 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-3-(4-propan-2-ylphenyl)propyl]-5-(1H-indazol-5-yl)-2H-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 71179060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).