[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone

C20H27N3OS — CID 97278309

IUPAC[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCCCCn1ccnc1[C@@H]1CCCN(C(=O)c2ccccc2SC)C1
InChIInChI=1S/C20H27N3OS/c1-3-4-12-22-14-11-21-19(22)16-8-7-13-23(15-16)20(24)17-9-5-6-10-18(17)25-2/h5-6,9-11,14,16H,3-4,7-8,12-13,15H2,1-2H3/t16-/m1/s1
InChIKeyDECLWLVOANAPEO-MRXNPFEDSA-N
MW357.52 g/mol
LogP4.42
Rot. Bonds6

About [(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone

[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 97278309) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is [(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID97278309
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCCCCn1ccnc1[C@@H]1CCCN(C(=O)c2ccccc2SC)C1
InChIInChI=1S/C20H27N3OS/c1-3-4-12-22-14-11-21-19(22)16-8-7-13-23(15-16)20(24)17-9-5-6-10-18(17)25-2/h5-6,9-11,14,16H,3-4,7-8,12-13,15H2,1-2H3/t16-/m1/s1
InChIKeyDECLWLVOANAPEO-MRXNPFEDSA-N
XLogP4.42
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1-butylimidazol-2-yl)piperidin-1-yl]-quinolin-4-ylmethanone
CID 72843426
3-[(3S)-3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 97284614
[3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 72930897
[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 97275870
[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 97191139
[3-(1-butylimidazol-2-yl)piperidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 72867437
[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 97200368
[4-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 72882305
[3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-chloro-6-fluoro-3-methylphenyl)methanone
CID 72861491
[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 97200492
5-[(3S)-3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 97195512
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 97200732

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (CID 97278309) is [(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone is CCCCn1ccnc1[C@@H]1CCCN(C(=O)c2ccccc2SC)C1.
What is the InChIKey of [(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is DECLWLVOANAPEO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-3-4-12-22-14-11-21-19(22)16-8-7-13-23(15-16)20(24)17-9-5-6-10-18(17)25-2/h5-6,9-11,14,16H,3-4,7-8,12-13,15H2,1-2H3/t16-/m1/s1.
What are the key properties of [(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 357.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 97278309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).