[2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate

C17H21N3O3S — CID 7133796

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
SMILESCCCn1c(SCC(=O)OCC(=O)NC2CC2)nc2ccccc21
InChIInChI=1S/C17H21N3O3S/c1-2-9-20-14-6-4-3-5-13(14)19-17(20)24-11-16(22)23-10-15(21)18-12-7-8-12/h3-6,12H,2,7-11H2,1H3,(H,18,21)
InChIKeyFMNHOKIOUONVRC-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.36
Rot. Bonds8

About [2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate

[2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate (PubChem CID 7133796) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
PubChem CID7133796
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
SMILESCCCn1c(SCC(=O)OCC(=O)NC2CC2)nc2ccccc21
InChIInChI=1S/C17H21N3O3S/c1-2-9-20-14-6-4-3-5-13(14)19-17(20)24-11-16(22)23-10-15(21)18-12-7-8-12/h3-6,12H,2,7-11H2,1H3,(H,18,21)
InChIKeyFMNHOKIOUONVRC-UHFFFAOYSA-N
XLogP2.36
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133747
[(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133772
(4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133782
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133770
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 27929688
2-(4-chlorophenoxy)-N-[1-(1-propylbenzimidazol-2-yl)piperidin-4-yl]acetamide
CID 42880320
2-[2-(2-amino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-cyclohexylacetamide
CID 3224652
2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7173080
2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7173082
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
CID 46267736
2-(4-methoxyphenyl)-N-[1-(1-propylbenzimidazol-2-yl)piperidin-4-yl]acetamide
CID 46106803

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate (CID 7133796) is [2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate is CCCn1c(SCC(=O)OCC(=O)NC2CC2)nc2ccccc21.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
The InChIKey is FMNHOKIOUONVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-9-20-14-6-4-3-5-13(14)19-17(20)24-11-16(22)23-10-15(21)18-12-7-8-12/h3-6,12H,2,7-11H2,1H3,(H,18,21).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
[2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate has a molecular weight of 347.44 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate is sourced from PubChem (CID 7133796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).