3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

C24H31N5O3S — CID 42739118

IUPAC3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCC(Sc1nc(CC)cc(=O)n1C)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C24H31N5O3S/c1-4-8-20(33-24-25-16(5-2)15-21(30)27(24)3)22(31)28-13-11-17(12-14-28)29-19-10-7-6-9-18(19)26-23(29)32/h6-7,9-10,15,17,20H,4-5,8,11-14H2,1-3H3,(H,26,32)
InChIKeySIVURPWGMUXKMW-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.11
Rot. Bonds7

About 3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 42739118) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID42739118
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCC(Sc1nc(CC)cc(=O)n1C)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C24H31N5O3S/c1-4-8-20(33-24-25-16(5-2)15-21(30)27(24)3)22(31)28-13-11-17(12-14-28)29-19-10-7-6-9-18(19)26-23(29)32/h6-7,9-10,15,17,20H,4-5,8,11-14H2,1-3H3,(H,26,32)
InChIKeySIVURPWGMUXKMW-UHFFFAOYSA-N
XLogP3.11
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(2-aminopentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274801
3-[1-(2-amino-3-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119696098
N-[4-methyl-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentan-2-yl]benzamide
CID 44756255
2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one
CID 42739161
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-morpholin-4-ylethyl)pentanamide
CID 42739114
3-[1-[2-(ethylamino)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 136512317
3,3-dimethyl-N-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]butanamide
CID 60565714
3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 40880204
6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one
CID 42739139
ethyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24969821
N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]propane-1-sulfonamide
CID 53470365

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 42739118) is 3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCCC(Sc1nc(CC)cc(=O)n1C)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is SIVURPWGMUXKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-4-8-20(33-24-25-16(5-2)15-21(30)27(24)3)22(31)28-13-11-17(12-14-28)29-19-10-7-6-9-18(19)26-23(29)32/h6-7,9-10,15,17,20H,4-5,8,11-14H2,1-3H3,(H,26,32).
What are the key properties of 3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 469.61 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 42739118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).