6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one

C22H29ClN4O2S — CID 66853222

IUPAC6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one
SMILESCN1C=C2C(=O)N(C3CCN(C(=O)CCSCCc4ccc(Cl)cc4)CC3)CN2C1
InChIInChI=1S/C22H29ClN4O2S/c1-24-14-20-22(29)27(16-26(20)15-24)19-6-10-25(11-7-19)21(28)9-13-30-12-8-17-2-4-18(23)5-3-17/h2-5,14,19H,6-13,15-16H2,1H3
InChIKeyHVZMBKKREUVOTP-UHFFFAOYSA-N
MW449.02 g/mol
LogP2.84
Rot. Bonds7

About 6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one

6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one (PubChem CID 66853222) has the molecular formula C22H29ClN4O2S and a molecular weight of 449.02 g/mol. Its IUPAC name is 6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one.

Molecular Properties

Compound Name6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one
PubChem CID66853222
Molecular FormulaC22H29ClN4O2S
Molecular Weight449.02 g/mol
Exact Mass448.17
IUPAC Name6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one
SMILESCN1C=C2C(=O)N(C3CCN(C(=O)CCSCCc4ccc(Cl)cc4)CC3)CN2C1
InChIInChI=1S/C22H29ClN4O2S/c1-24-14-20-22(29)27(16-26(20)15-24)19-6-10-25(11-7-19)21(28)9-13-30-12-8-17-2-4-18(23)5-3-17/h2-5,14,19H,6-13,15-16H2,1H3
InChIKeyHVZMBKKREUVOTP-UHFFFAOYSA-N
XLogP2.84
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxoethyl]urea
CID 68647118
6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one
CID 66853029
1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
CID 68647005
1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 45341294
[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid
CID 66853000
3-(4-chlorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 21025482
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
3-(4-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119644784
1-ethyl-3-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidin-2-one
CID 46335586
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
4-(4-chlorophenyl)-1-(4-phenylmethoxypiperidin-1-yl)butan-1-one
CID 55773001

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one?
The IUPAC name of 6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one (CID 66853222) is 6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one.
What is the SMILES notation for 6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one?
The canonical SMILES for 6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one is CN1C=C2C(=O)N(C3CCN(C(=O)CCSCCc4ccc(Cl)cc4)CC3)CN2C1.
What is the InChIKey of 6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one?
The InChIKey is HVZMBKKREUVOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2S/c1-24-14-20-22(29)27(16-26(20)15-24)19-6-10-25(11-7-19)21(28)9-13-30-12-8-17-2-4-18(23)5-3-17/h2-5,14,19H,6-13,15-16H2,1H3.
What are the key properties of 6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one?
6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one has a molecular weight of 449.02 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-[2-(4-chlorophenyl)ethylsulfanyl]propanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one is sourced from PubChem (CID 66853222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).