1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole

C16H21N3S — CID 124595047

IUPAC1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole
SMILESc1ccc(SC[C@@H]2CCN(CCn3ccnc3)C2)cc1
InChIInChI=1S/C16H21N3S/c1-2-4-16(5-3-1)20-13-15-6-8-18(12-15)10-11-19-9-7-17-14-19/h1-5,7,9,14-15H,6,8,10-13H2/t15-/m1/s1
InChIKeyFPOBHXNAOWBOIN-OAHLLOKOSA-N
MW287.43 g/mol
LogP3.00
Rot. Bonds6

About 1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole

1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole (PubChem CID 124595047) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole
PubChem CID124595047
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole
SMILESc1ccc(SC[C@@H]2CCN(CCn3ccnc3)C2)cc1
InChIInChI=1S/C16H21N3S/c1-2-4-16(5-3-1)20-13-15-6-8-18(12-15)10-11-19-9-7-17-14-19/h1-5,7,9,14-15H,6,8,10-13H2/t15-/m1/s1
InChIKeyFPOBHXNAOWBOIN-OAHLLOKOSA-N
XLogP3.00
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-imidazol-1-ylethyl)pyrrolidin-3-yl]methanamine
CID 61462956
(3R)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-amine
CID 94340676
3-(difluoromethyl)-1-methyl-4-[[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methyl]pyrazole
CID 86796784
1-(4-phenylsulfanylbutyl)imidazole
CID 58580494
(3R,4S)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine
CID 97092565
(3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine
CID 124784269
1-[1-(2-imidazol-1-ylethyl)piperidin-4-yl]-2-phenylethanol
CID 45174481
1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole
CID 114800577
[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 96568451
1-(4-benzylpiperidin-1-yl)-2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone
CID 90533380
(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
CID 119904979
1-[1-(2-imidazol-1-ylethyl)pyrrolidin-3-yl]ethanol
CID 112628258

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole?
The IUPAC name of 1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole (CID 124595047) is 1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole.
What is the SMILES notation for 1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole?
The canonical SMILES for 1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole is c1ccc(SC[C@@H]2CCN(CCn3ccnc3)C2)cc1.
What is the InChIKey of 1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole?
The InChIKey is FPOBHXNAOWBOIN-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21N3S/c1-2-4-16(5-3-1)20-13-15-6-8-18(12-15)10-11-19-9-7-17-14-19/h1-5,7,9,14-15H,6,8,10-13H2/t15-/m1/s1.
What are the key properties of 1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole?
1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole has a molecular weight of 287.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole is sourced from PubChem (CID 124595047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).