6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

C21H18N6OS2 — CID 137379434

About 6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 137379434) has the molecular formula C21H18N6OS2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
• PubChem CID: 137379434
• Molecular Formula: C21H18N6OS2
• Molecular Weight: 434.55 g/mol
• Exact Mass: 434.10
• IUPAC Name: 6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
• SMILES: CC(C)NC(=O)c1cc2ccc(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)cc2s1
• InChI: InChI=1S/C21H18N6OS2/c1-11(2)23-19(28)18-8-12-3-4-13(9-17(12)29-18)20-26-27-21(30-20)24-15-5-6-16-14(7-15)10-22-25-16/h3-11H,1-2H3,(H,22,25)(H,23,28)(H,24,27)
• InChIKey: DITMYSRHWDHBBA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.55
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The IUPAC name of 6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 137379434) is 6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is CC(C)NC(=O)c1cc2ccc(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)cc2s1.

What is the InChIKey of 6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The InChIKey is DITMYSRHWDHBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS2/c1-11(2)23-19(28)18-8-12-3-4-13(9-17(12)29-18)20-26-27-21(30-20)24-15-5-6-16-14(7-15)10-22-25-16/h3-11H,1-2H3,(H,22,25)(H,23,28)(H,24,27).

What are the key properties of 6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 434.55 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 137379434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).