tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate

C27H31N5O4S — CID 3555674

About tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate

tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 3555674) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
• PubChem CID: 3555674
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
• SMILES: Cc1ccc(C)c(NC(=O)CSc2nnc(C(Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)o2)c1
• InChI: InChI=1S/C27H31N5O4S/c1-16-10-11-17(2)21(12-16)29-23(33)15-37-26-32-31-24(35-26)22(30-25(34)36-27(3,4)5)13-18-14-28-20-9-7-6-8-19(18)20/h6-12,14,22,28H,13,15H2,1-5H3,(H,29,33)(H,30,34)
• InChIKey: CWHPZGJRPOFIAK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 122.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate (CID 3555674) is tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate is Cc1ccc(C)c(NC(=O)CSc2nnc(C(Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)o2)c1.

What is the InChIKey of tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?

The InChIKey is CWHPZGJRPOFIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-16-10-11-17(2)21(12-16)29-23(33)15-37-26-32-31-24(35-26)22(30-25(34)36-27(3,4)5)13-18-14-28-20-9-7-6-8-19(18)20/h6-12,14,22,28H,13,15H2,1-5H3,(H,29,33)(H,30,34).

What are the key properties of tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?

tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 521.64 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 3555674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).