N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H30N6O2S — CID 99151834

IUPACN-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3cc(C(C)(C)C)no3)n2C)cc1
InChIInChI=1S/C22H30N6O2S/c1-7-28(8-2)16-11-9-15(10-12-16)20-24-25-21(27(20)6)31-14-18(29)23-19-13-17(26-30-19)22(3,4)5/h9-13H,7-8,14H2,1-6H3,(H,23,29)
InChIKeyBYDWSUFLBVIITC-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.34
Rot. Bonds8

About N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 99151834) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID99151834
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC NameN-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3cc(C(C)(C)C)no3)n2C)cc1
InChIInChI=1S/C22H30N6O2S/c1-7-28(8-2)16-11-9-15(10-12-16)20-24-25-21(27(20)6)31-14-18(29)23-19-13-17(26-30-19)22(3,4)5/h9-13H,7-8,14H2,1-6H3,(H,23,29)
InChIKeyBYDWSUFLBVIITC-UHFFFAOYSA-N
XLogP4.34
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55862302
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28580849
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17267363
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27548922
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 19641780
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 30309426
N-[4-[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 30309473
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 19641791
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 30309412
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19641735
2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-ethylphenyl)acetamide
CID 34504916
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylamino)phenyl]acetamide
CID 4253738

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 99151834) is N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3cc(C(C)(C)C)no3)n2C)cc1.
What is the InChIKey of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BYDWSUFLBVIITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-7-28(8-2)16-11-9-15(10-12-16)20-24-25-21(27(20)6)31-14-18(29)23-19-13-17(26-30-19)22(3,4)5/h9-13H,7-8,14H2,1-6H3,(H,23,29).
What are the key properties of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 442.59 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 99151834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).