tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate

C21H29ClN4O4S — CID 92506959

About tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate

tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate (PubChem CID 92506959) has the molecular formula C21H29ClN4O4S and a molecular weight of 469.01 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
• PubChem CID: 92506959
• Molecular Formula: C21H29ClN4O4S
• Molecular Weight: 469.01 g/mol
• Exact Mass: 468.16
• IUPAC Name: tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
• SMILES: CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2C)o1
• InChI: InChI=1S/C21H29ClN4O4S/c1-7-12(2)17(24-19(28)30-21(4,5)6)18-25-26-20(29-18)31-11-16(27)23-15-10-8-9-14(22)13(15)3/h8-10,12,17H,7,11H2,1-6H3,(H,23,27)(H,24,28)/t12-,17+/m0/s1
• InChIKey: CTOIRJBUKGOHAR-YVEFUNNKSA-N
• XLogP: 5.37
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.01
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate (CID 92506959) is tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate is CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cccc(Cl)c2C)o1.

What is the InChIKey of tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

The InChIKey is CTOIRJBUKGOHAR-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H29ClN4O4S/c1-7-12(2)17(24-19(28)30-21(4,5)6)18-25-26-20(29-18)31-11-16(27)23-15-10-8-9-14(22)13(15)3/h8-10,12,17H,7,11H2,1-6H3,(H,23,27)(H,24,28)/t12-,17+/m0/s1.

What are the key properties of tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate has a molecular weight of 469.01 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate is sourced from PubChem (CID 92506959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).