2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone

C15H19N3O2S — CID 754401

IUPAC2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc2[nH]c(SCC(=O)N3CCOCC3)nc2c1C
InChIInChI=1S/C15H19N3O2S/c1-10-3-4-12-14(11(10)2)17-15(16-12)21-9-13(19)18-5-7-20-8-6-18/h3-4H,5-9H2,1-2H3,(H,16,17)
InChIKeyVDUWIIQLLGJVEE-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.13
Rot. Bonds3

About 2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone

2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 754401) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID754401
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc2[nH]c(SCC(=O)N3CCOCC3)nc2c1C
InChIInChI=1S/C15H19N3O2S/c1-10-3-4-12-14(11(10)2)17-15(16-12)21-9-13(19)18-5-7-20-8-6-18/h3-4H,5-9H2,1-2H3,(H,16,17)
InChIKeyVDUWIIQLLGJVEE-UHFFFAOYSA-N
XLogP2.13
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 754401) is 2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone is Cc1ccc2[nH]c(SCC(=O)N3CCOCC3)nc2c1C.
What is the InChIKey of 2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is VDUWIIQLLGJVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10-3-4-12-14(11(10)2)17-15(16-12)21-9-13(19)18-5-7-20-8-6-18/h3-4H,5-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 305.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 754401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).