N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide

C21H26N6O2S — CID 33381832

IUPACN-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(S[C@@H](C)c3nc(C(C)(C)C)no3)nnc2C2CC2)c1
InChIInChI=1S/C21H26N6O2S/c1-12(18-23-19(26-29-18)21(3,4)5)30-20-25-24-17(14-9-10-14)27(20)16-8-6-7-15(11-16)22-13(2)28/h6-8,11-12,14H,9-10H2,1-5H3,(H,22,28)/t12-/m0/s1
InChIKeyYMXLLMOWDJJRPF-LBPRGKRZSA-N
MW426.55 g/mol
LogP4.64
Rot. Bonds6

About N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 33381832) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID33381832
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC NameN-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(S[C@@H](C)c3nc(C(C)(C)C)no3)nnc2C2CC2)c1
InChIInChI=1S/C21H26N6O2S/c1-12(18-23-19(26-29-18)21(3,4)5)30-20-25-24-17(14-9-10-14)27(20)16-8-6-7-15(11-16)22-13(2)28/h6-8,11-12,14H,9-10H2,1-5H3,(H,22,28)/t12-/m0/s1
InChIKeyYMXLLMOWDJJRPF-LBPRGKRZSA-N
XLogP4.64
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide (CID 33381832) is N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(S[C@@H](C)c3nc(C(C)(C)C)no3)nnc2C2CC2)c1.
What is the InChIKey of N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is YMXLLMOWDJJRPF-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-12(18-23-19(26-29-18)21(3,4)5)30-20-25-24-17(14-9-10-14)27(20)16-8-6-7-15(11-16)22-13(2)28/h6-8,11-12,14H,9-10H2,1-5H3,(H,22,28)/t12-/m0/s1.
What are the key properties of N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 426.55 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 33381832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).