2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide

C20H30N4O4S2 — CID 16510150

IUPAC2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC
InChIInChI=1S/C20H30N4O4S2/c1-4-15(5-2)21-19(25)14-29-20-22-17-13-16(7-8-18(17)24(20)6-3)30(26,27)23-9-11-28-12-10-23/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,21,25)
InChIKeyQHHDDTQLMURSAF-UHFFFAOYSA-N
MW454.62 g/mol
LogP2.47
Rot. Bonds9

About 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide

2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide (PubChem CID 16510150) has the molecular formula C20H30N4O4S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide
PubChem CID16510150
Molecular FormulaC20H30N4O4S2
Molecular Weight454.62 g/mol
Exact Mass454.17
IUPAC Name2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC
InChIInChI=1S/C20H30N4O4S2/c1-4-15(5-2)21-19(25)14-29-20-22-17-13-16(7-8-18(17)24(20)6-3)30(26,27)23-9-11-28-12-10-23/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,21,25)
InChIKeyQHHDDTQLMURSAF-UHFFFAOYSA-N
XLogP2.47
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 16510180
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16592981
N-(3,5-dimethylphenyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16510205
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462
3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-pentan-3-ylpropanamide
CID 24680180
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 5122309
4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
CID 7506967
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 16514875
methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate
CID 40606737
N-carbamoyl-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514893
4-[1-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 18776446
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16510123

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide?
The IUPAC name of 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide (CID 16510150) is 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide?
The canonical SMILES for 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC.
What is the InChIKey of 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide?
The InChIKey is QHHDDTQLMURSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S2/c1-4-15(5-2)21-19(25)14-29-20-22-17-13-16(7-8-18(17)24(20)6-3)30(26,27)23-9-11-28-12-10-23/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,21,25).
What are the key properties of 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide?
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide has a molecular weight of 454.62 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide is sourced from PubChem (CID 16510150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).