(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one

C22H32N4O4S2 — CID 41082934

IUPAC(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCCn1c(S[C@@H](C)C(=O)N2CCC(C)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H32N4O4S2/c1-4-26-20-6-5-18(32(28,29)25-11-13-30-14-12-25)15-19(20)23-22(26)31-17(3)21(27)24-9-7-16(2)8-10-24/h5-6,15-17H,4,7-14H2,1-3H3/t17-/m0/s1
InChIKeyHUEWXFVOIKZGLU-KRWDZBQOSA-N
MW480.66 g/mol
LogP2.82
Rot. Bonds6

About (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one

(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 41082934) has the molecular formula C22H32N4O4S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID41082934
Molecular FormulaC22H32N4O4S2
Molecular Weight480.66 g/mol
Exact Mass480.19
IUPAC Name(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCCn1c(S[C@@H](C)C(=O)N2CCC(C)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H32N4O4S2/c1-4-26-20-6-5-18(32(28,29)25-11-13-30-14-12-25)15-19(20)23-22(26)31-17(3)21(27)24-9-7-16(2)8-10-24/h5-6,15-17H,4,7-14H2,1-3H3/t17-/m0/s1
InChIKeyHUEWXFVOIKZGLU-KRWDZBQOSA-N
XLogP2.82
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(ethylcarbamoyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 40931327
(2R)-N-benzyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 41156539
(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 41155896
2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
CID 55421659
N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 41081416
4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
CID 7506967
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide
CID 16510150
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 5122309
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 16510180
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16510123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one (CID 41082934) is (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one is CCn1c(S[C@@H](C)C(=O)N2CCC(C)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is HUEWXFVOIKZGLU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N4O4S2/c1-4-26-20-6-5-18(32(28,29)25-11-13-30-14-12-25)15-19(20)23-22(26)31-17(3)21(27)24-9-7-16(2)8-10-24/h5-6,15-17H,4,7-14H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one?
(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 480.66 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 41082934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).