4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine

C19H28N4O2S2 — CID 56524886

IUPAC4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
SMILESCCn1c(CN2CCSCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C19H28N4O2S2/c1-2-23-18-7-6-16(27(24,25)22-8-4-3-5-9-22)14-17(18)20-19(23)15-21-10-12-26-13-11-21/h6-7,14H,2-5,8-13,15H2,1H3
InChIKeyJRCLJTCPLIJTPJ-UHFFFAOYSA-N
MW408.59 g/mol
LogP2.78
Rot. Bonds5

About 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine

4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine (PubChem CID 56524886) has the molecular formula C19H28N4O2S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
PubChem CID56524886
Molecular FormulaC19H28N4O2S2
Molecular Weight408.59 g/mol
Exact Mass408.17
IUPAC Name4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
SMILESCCn1c(CN2CCSCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C19H28N4O2S2/c1-2-23-18-7-6-16(27(24,25)22-8-4-3-5-9-22)14-17(18)20-19(23)15-21-10-12-26-13-11-21/h6-7,14H,2-5,8-13,15H2,1H3
InChIKeyJRCLJTCPLIJTPJ-UHFFFAOYSA-N
XLogP2.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 4828225
1-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]piperidine-2-carboxamide
CID 42914016
1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole
CID 55849723
1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 25339361
(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium
CID 8005562
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478
1-(2-chlorophenyl)-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-N-methylmethanamine
CID 4796879
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 16540772
1-cyclopropyl-3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 30873352
3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one
CID 55579130
N-carbamoyl-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514893

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine?
The IUPAC name of 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine (CID 56524886) is 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine.
What is the SMILES notation for 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine?
The canonical SMILES for 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine is CCn1c(CN2CCSCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine?
The InChIKey is JRCLJTCPLIJTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S2/c1-2-23-18-7-6-16(27(24,25)22-8-4-3-5-9-22)14-17(18)20-19(23)15-21-10-12-26-13-11-21/h6-7,14H,2-5,8-13,15H2,1H3.
What are the key properties of 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine?
4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine has a molecular weight of 408.59 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine is sourced from PubChem (CID 56524886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).