4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine

C22H30N6O3S2 — CID 16587871

IUPAC4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCn1c(CSc2n[nH]c(CC3CCCC3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H30N6O3S2/c1-2-28-19-8-7-17(33(29,30)27-9-11-31-12-10-27)14-18(19)23-21(28)15-32-22-24-20(25-26-22)13-16-5-3-4-6-16/h7-8,14,16H,2-6,9-13,15H2,1H3,(H,24,25,26)
InChIKeyQOJHNZJKCDFYNS-UHFFFAOYSA-N
MW490.66 g/mol
LogP3.22
Rot. Bonds8

About 4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine

4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine (PubChem CID 16587871) has the molecular formula C22H30N6O3S2 and a molecular weight of 490.66 g/mol. Its IUPAC name is 4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
PubChem CID16587871
Molecular FormulaC22H30N6O3S2
Molecular Weight490.66 g/mol
Exact Mass490.18
IUPAC Name4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCn1c(CSc2n[nH]c(CC3CCCC3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H30N6O3S2/c1-2-28-19-8-7-17(33(29,30)27-9-11-31-12-10-27)14-18(19)23-21(28)15-32-22-24-20(25-26-22)13-16-5-3-4-6-16/h7-8,14,16H,2-6,9-13,15H2,1H3,(H,24,25,26)
InChIKeyQOJHNZJKCDFYNS-UHFFFAOYSA-N
XLogP3.22
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.66
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478
4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27640814
N-cyclopentyl-N-ethyl-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 55587643
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462
N-(dicyclopropylmethyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24620700
4-[2-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 55839475
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27805928
4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
CID 7506967
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16510123
4-[1-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 18776446
(1R)-1-(3,4-dichlorophenyl)-N-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
CID 41152806

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine (CID 16587871) is 4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine is CCn1c(CSc2n[nH]c(CC3CCCC3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is QOJHNZJKCDFYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S2/c1-2-28-19-8-7-17(33(29,30)27-9-11-31-12-10-27)14-18(19)23-21(28)15-32-22-24-20(25-26-22)13-16-5-3-4-6-16/h7-8,14,16H,2-6,9-13,15H2,1H3,(H,24,25,26).
What are the key properties of 4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 490.66 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 16587871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).