2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone

C18H22N4O3S2 — CID 7486900

IUPAC2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone
SMILESCn1c(SCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)nnc1C1CC1
InChIInChI=1S/C18H22N4O3S2/c1-21-17(12-2-3-12)19-20-18(21)26-11-14(23)15-5-4-13(27-15)10-16(24)22-6-8-25-9-7-22/h4-5,12H,2-3,6-11H2,1H3
InChIKeyVLMCUURVWHRYGC-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.13
Rot. Bonds7

About 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone

2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone (PubChem CID 7486900) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone
PubChem CID7486900
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone
SMILESCn1c(SCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)nnc1C1CC1
InChIInChI=1S/C18H22N4O3S2/c1-21-17(12-2-3-12)19-20-18(21)26-11-14(23)15-5-4-13(27-15)10-16(24)22-6-8-25-9-7-22/h4-5,12H,2-3,6-11H2,1H3
InChIKeyVLMCUURVWHRYGC-UHFFFAOYSA-N
XLogP2.13
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[2-(4-methoxyphenyl)sulfanylacetyl]thiophen-2-yl]-1-morpholin-4-ylethanone
CID 8673493
N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide
CID 9028793
2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone
CID 7451112
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 154762946
2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 6489327
N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide
CID 51263705
2-[4-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9170917
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 7426986
1-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 17405121
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3215004
[2-[5-(2-morpholin-4-yl-2-oxoethyl)thiophen-2-yl]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7774827
2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1451285

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone (CID 7486900) is 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone is Cn1c(SCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)nnc1C1CC1.
What is the InChIKey of 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is VLMCUURVWHRYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-21-17(12-2-3-12)19-20-18(21)26-11-14(23)15-5-4-13(27-15)10-16(24)22-6-8-25-9-7-22/h4-5,12H,2-3,6-11H2,1H3.
What are the key properties of 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone?
2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 406.53 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 7486900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).