N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H24N4O2S2 — CID 1071869

IUPACN-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1
InChIInChI=1S/C17H24N4O2S2/c1-17(2,3)18-14(22)11-25-16-20-19-15(13-7-5-9-24-13)21(16)10-12-6-4-8-23-12/h5,7,9,12H,4,6,8,10-11H2,1-3H3,(H,18,22)/t12-/m0/s1
InChIKeyBOOPQXHOQYKYSX-LBPRGKRZSA-N
MW380.54 g/mol
LogP3.19
Rot. Bonds6

About N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1071869) has the molecular formula C17H24N4O2S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1071869
Molecular FormulaC17H24N4O2S2
Molecular Weight380.54 g/mol
Exact Mass380.13
IUPAC NameN-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1
InChIInChI=1S/C17H24N4O2S2/c1-17(2,3)18-14(22)11-25-16-20-19-15(13-7-5-9-24-13)21(16)10-12-6-4-8-23-12/h5,7,9,12H,4,6,8,10-11H2,1-3H3,(H,18,22)/t12-/m0/s1
InChIKeyBOOPQXHOQYKYSX-LBPRGKRZSA-N
XLogP3.19
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725395
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
N-(4-methylphenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27525037
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
N-(3,5-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537563
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 19725376
2-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 2462446
N-(3,4-dichlorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537535
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46668904
methyl 2-[[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 41152547
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24521108
1-(2,4-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55317794

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1071869) is N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1.
What is the InChIKey of N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BOOPQXHOQYKYSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N4O2S2/c1-17(2,3)18-14(22)11-25-16-20-19-15(13-7-5-9-24-13)21(16)10-12-6-4-8-23-12/h5,7,9,12H,4,6,8,10-11H2,1-3H3,(H,18,22)/t12-/m0/s1.
What are the key properties of N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 380.54 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1071869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).