[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H21N5O5S — CID 42925546

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C(=O)NC(=O)NC2CC2)nnc1-c1ccco1
InChIInChI=1S/C17H21N5O5S/c1-3-22-14(12-5-4-8-26-12)20-21-17(22)28-9-13(23)27-10(2)15(24)19-16(25)18-11-6-7-11/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H2,18,19,24,25)
InChIKeyAAPGZYMJGAVRHT-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.57
Rot. Bonds8

About [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 42925546) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID42925546
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C(=O)NC(=O)NC2CC2)nnc1-c1ccco1
InChIInChI=1S/C17H21N5O5S/c1-3-22-14(12-5-4-8-26-12)20-21-17(22)28-9-13(23)27-10(2)15(24)19-16(25)18-11-6-7-11/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H2,18,19,24,25)
InChIKeyAAPGZYMJGAVRHT-UHFFFAOYSA-N
XLogP1.57
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7738033
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7738022
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359450
(2S)-N-cyclopentyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7265943
[2-(carbamoylamino)-2-oxo-1-phenylethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 47093853
[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 92786820
N-(cyclohexylcarbamoyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513585
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7951792
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918
9H-fluoren-9-yl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359452
(2S)-N-(ethylcarbamoyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8892466
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 124832736

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 42925546) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OC(C)C(=O)NC(=O)NC2CC2)nnc1-c1ccco1.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is AAPGZYMJGAVRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-3-22-14(12-5-4-8-26-12)20-21-17(22)28-9-13(23)27-10(2)15(24)19-16(25)18-11-6-7-11/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H2,18,19,24,25).
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 407.45 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 42925546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).