2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide

C23H33N5O2S2 — CID 55418315

IUPAC2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1C(C)C1CC2CCC1C2)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C23H33N5O2S2/c1-13(17-12-15-8-9-16(17)11-15)28-19(18-7-6-10-31-18)26-27-22(28)32-14(2)20(29)24-21(30)25-23(3,4)5/h6-7,10,13-17H,8-9,11-12H2,1-5H3,(H2,24,25,29,30)
InChIKeyJZGHAASGEKYETA-UHFFFAOYSA-N
MW475.68 g/mol
LogP5.11
Rot. Bonds6

About 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide

2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide (PubChem CID 55418315) has the molecular formula C23H33N5O2S2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
PubChem CID55418315
Molecular FormulaC23H33N5O2S2
Molecular Weight475.68 g/mol
Exact Mass475.21
IUPAC Name2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1C(C)C1CC2CCC1C2)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C23H33N5O2S2/c1-13(17-12-15-8-9-16(17)11-15)28-19(18-7-6-10-31-18)26-27-22(28)32-14(2)20(29)24-21(30)25-23(3,4)5/h6-7,10,13-17H,8-9,11-12H2,1-5H3,(H2,24,25,29,30)
InChIKeyJZGHAASGEKYETA-UHFFFAOYSA-N
XLogP5.11
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide with MolForge

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Related Compounds

(2R)-N-(tert-butylcarbamoyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9383151
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46661812
2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 129376238
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxypropylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
CID 55753309
N-tert-butyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280582
3-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide
CID 56520692
ethyl 4-[[2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 42903220
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7649168
7-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55772164
(2S)-2-[[4-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 129375871
(2R)-2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 98275890
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55385660

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
The IUPAC name of 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide (CID 55418315) is 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
The canonical SMILES for 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide is CC(Sc1nnc(-c2cccs2)n1C(C)C1CC2CCC1C2)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
The InChIKey is JZGHAASGEKYETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S2/c1-13(17-12-15-8-9-16(17)11-15)28-19(18-7-6-10-31-18)26-27-22(28)32-14(2)20(29)24-21(30)25-23(3,4)5/h6-7,10,13-17H,8-9,11-12H2,1-5H3,(H2,24,25,29,30).
What are the key properties of 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide has a molecular weight of 475.68 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide is sourced from PubChem (CID 55418315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).