tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane

C26H32ClN7O4S — CID 145146531

About tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane

tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane (PubChem CID 145146531) has the molecular formula C26H32ClN7O4S and a molecular weight of 574.11 g/mol. Its IUPAC name is tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane
• PubChem CID: 145146531
• Molecular Formula: C26H32ClN7O4S
• Molecular Weight: 574.11 g/mol
• Exact Mass: 573.19
• IUPAC Name: tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane
• SMILES: CC.CC(C)(C)OC(=O)N(c1nnc(-c2ccnc(N)c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl
• InChI: InChI=1S/C24H26ClN7O4S.C2H6/c1-23(2,3)35-21(33)31(20-30-29-19(37-20)13-9-10-27-17(26)11-13)16-8-7-15-14(18(16)25)12-28-32(15)22(34)36-24(4,5)6;1-2/h7-12H,1-6H3,(H2,26,27);1-2H3
• InChIKey: FVUYINCLJBLWOW-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 138.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.11
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane?

The IUPAC name of tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane (CID 145146531) is tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N(c1nnc(-c2ccnc(N)c2)s1)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1Cl.

What is the InChIKey of tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane?

The InChIKey is FVUYINCLJBLWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O4S.C2H6/c1-23(2,3)35-21(33)31(20-30-29-19(37-20)13-9-10-27-17(26)11-13)16-8-7-15-14(18(16)25)12-28-32(15)22(34)36-24(4,5)6;1-2/h7-12H,1-6H3,(H2,26,27);1-2H3.

What are the key properties of tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane?

tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane has a molecular weight of 574.11 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-(2-amino-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;ethane is sourced from PubChem (CID 145146531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).