2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide

C21H30N6O2S2 — CID 24613622

IUPAC2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)CSc1nnc(N2CCCCC2)n1C1CC1
InChIInChI=1S/C21H30N6O2S2/c1-2-25(14-18(28)22-13-17-7-6-12-30-17)19(29)15-31-21-24-23-20(27(21)16-8-9-16)26-10-4-3-5-11-26/h6-7,12,16H,2-5,8-11,13-15H2,1H3,(H,22,28)
InChIKeyBQTQMVZQOLYACU-UHFFFAOYSA-N
MW462.65 g/mol
LogP2.92
Rot. Bonds10

About 2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide

2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 24613622) has the molecular formula C21H30N6O2S2 and a molecular weight of 462.65 g/mol. Its IUPAC name is 2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID24613622
Molecular FormulaC21H30N6O2S2
Molecular Weight462.65 g/mol
Exact Mass462.19
IUPAC Name2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)CSc1nnc(N2CCCCC2)n1C1CC1
InChIInChI=1S/C21H30N6O2S2/c1-2-25(14-18(28)22-13-17-7-6-12-30-17)19(29)15-31-21-24-23-20(27(21)16-8-9-16)26-10-4-3-5-11-26/h6-7,12,16H,2-5,8-11,13-15H2,1H3,(H,22,28)
InChIKeyBQTQMVZQOLYACU-UHFFFAOYSA-N
XLogP2.92
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.65
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 42160833
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42201458
(2R)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42201462
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 42200923
2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 55426622
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 42161364
2-[ethyl-[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 55835867
2-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 35210310
1-[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909479
2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-ethylacetamide
CID 9379178
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8908059
1-[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 9443157

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 24613622) is 2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide is CCN(CC(=O)NCc1cccs1)C(=O)CSc1nnc(N2CCCCC2)n1C1CC1.
What is the InChIKey of 2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is BQTQMVZQOLYACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S2/c1-2-25(14-18(28)22-13-17-7-6-12-30-17)19(29)15-31-21-24-23-20(27(21)16-8-9-16)26-10-4-3-5-11-26/h6-7,12,16H,2-5,8-11,13-15H2,1H3,(H,22,28).
What are the key properties of 2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide?
2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 462.65 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 24613622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).