2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C21H30N4O4S2 — CID 2999940

IUPAC2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCCn1c(SCC(=O)NCC2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C21H30N4O4S2/c1-2-25-19-9-8-17(31(27,28)24-10-4-3-5-11-24)13-18(19)23-21(25)30-15-20(26)22-14-16-7-6-12-29-16/h8-9,13,16H,2-7,10-12,14-15H2,1H3,(H,22,26)
InChIKeyOATQWXDQFBTIMJ-UHFFFAOYSA-N
MW466.63 g/mol
LogP2.62
Rot. Bonds8

About 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2999940) has the molecular formula C21H30N4O4S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2999940
Molecular FormulaC21H30N4O4S2
Molecular Weight466.63 g/mol
Exact Mass466.17
IUPAC Name2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCCn1c(SCC(=O)NCC2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C21H30N4O4S2/c1-2-25-19-9-8-17(31(27,28)24-10-4-3-5-11-24)13-18(19)23-21(25)30-15-20(26)22-14-16-7-6-12-29-16/h8-9,13,16H,2-7,10-12,14-15H2,1H3,(H,22,26)
InChIKeyOATQWXDQFBTIMJ-UHFFFAOYSA-N
XLogP2.62
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 2999940) is 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide is CCn1c(SCC(=O)NCC2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is OATQWXDQFBTIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S2/c1-2-25-19-9-8-17(31(27,28)24-10-4-3-5-11-24)13-18(19)23-21(25)30-15-20(26)22-14-16-7-6-12-29-16/h8-9,13,16H,2-7,10-12,14-15H2,1H3,(H,22,26).
What are the key properties of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 466.63 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2999940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).