ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate

C17H22N4O4S — CID 9197989

IUPACethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)C(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C17H22N4O4S/c1-4-21(9-14(22)20-17(24)25-5-2)15(23)10-26-16-18-12-7-6-11(3)8-13(12)19-16/h6-8H,4-5,9-10H2,1-3H3,(H,18,19)(H,20,22,24)
InChIKeyNNQHGJYZIGBCLO-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.08
Rot. Bonds7

About ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate

ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate (PubChem CID 9197989) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate
PubChem CID9197989
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Nameethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)C(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C17H22N4O4S/c1-4-21(9-14(22)20-17(24)25-5-2)15(23)10-26-16-18-12-7-6-11(3)8-13(12)19-16/h6-8H,4-5,9-10H2,1-3H3,(H,18,19)(H,20,22,24)
InChIKeyNNQHGJYZIGBCLO-UHFFFAOYSA-N
XLogP2.08
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 891266
ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate
CID 115979948
ethyl N-[2-[ethyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate
CID 135717572
ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
CID 69139924
N,N-diethyl-2-[(6-hydroxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 84617366
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylacetamide
CID 4816437
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 9198018
methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate
CID 9198193
2-[methyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 2522726
N-[(2S)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522885
N-[(2R)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522881
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate (CID 9197989) is ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate is CCOC(=O)NC(=O)CN(CC)C(=O)CSc1nc2ccc(C)cc2[nH]1.
What is the InChIKey of ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate?
The InChIKey is NNQHGJYZIGBCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-4-21(9-14(22)20-17(24)25-5-2)15(23)10-26-16-18-12-7-6-11(3)8-13(12)19-16/h6-8H,4-5,9-10H2,1-3H3,(H,18,19)(H,20,22,24).
What are the key properties of ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate?
ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate has a molecular weight of 378.45 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate is sourced from PubChem (CID 9197989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).