N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H27N5O2S2 — CID 55385660

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(NC(=O)NC(=O)CSc1nnc(-c2cccs2)n1C1CC1)C1CC2CCC1C2
InChIInChI=1S/C21H27N5O2S2/c1-12(16-10-13-4-5-14(16)9-13)22-20(28)23-18(27)11-30-21-25-24-19(17-3-2-8-29-17)26(21)15-6-7-15/h2-3,8,12-16H,4-7,9-11H2,1H3,(H2,22,23,27,28)
InChIKeyWVRAWAFITMQBQK-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.08
Rot. Bonds7

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 55385660) has the molecular formula C21H27N5O2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID55385660
Molecular FormulaC21H27N5O2S2
Molecular Weight445.61 g/mol
Exact Mass445.16
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(NC(=O)NC(=O)CSc1nnc(-c2cccs2)n1C1CC1)C1CC2CCC1C2
InChIInChI=1S/C21H27N5O2S2/c1-12(16-10-13-4-5-14(16)9-13)22-20(28)23-18(27)11-30-21-25-24-19(17-3-2-8-29-17)26(21)15-6-7-15/h2-3,8,12-16H,4-7,9-11H2,1H3,(H2,22,23,27,28)
InChIKeyWVRAWAFITMQBQK-UHFFFAOYSA-N
XLogP4.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7649164
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42964031
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 9383077
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 8878952
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide
CID 55317857
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 8878950
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
N-tert-butyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7649065
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 42903493
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78765319
2-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylacetamide
CID 8644872
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 8879020

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of 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) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(NC(=O)NC(=O)CSc1nnc(-c2cccs2)n1C1CC1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WVRAWAFITMQBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S2/c1-12(16-10-13-4-5-14(16)9-13)22-20(28)23-18(27)11-30-21-25-24-19(17-3-2-8-29-17)26(21)15-6-7-15/h2-3,8,12-16H,4-7,9-11H2,1H3,(H2,22,23,27,28).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 445.61 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55385660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).