[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone

C21H24N4O2S — CID 120742864

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
SMILESCn1ccnc1SCc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)o1
InChIInChI=1S/C21H24N4O2S/c1-24-10-9-23-21(24)28-14-17-7-8-19(27-17)20(26)25-12-16(11-22)18(13-25)15-5-3-2-4-6-15/h2-10,16,18H,11-14,22H2,1H3/t16-,18+/m1/s1
InChIKeyCETAJBVBTSAULF-AEFFLSMTSA-N
MW396.52 g/mol
LogP3.12
Rot. Bonds6

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone (PubChem CID 120742864) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
PubChem CID120742864
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
SMILESCn1ccnc1SCc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)o1
InChIInChI=1S/C21H24N4O2S/c1-24-10-9-23-21(24)28-14-17-7-8-19(27-17)20(26)25-12-16(11-22)18(13-25)15-5-3-2-4-6-15/h2-10,16,18H,11-14,22H2,1H3/t16-,18+/m1/s1
InChIKeyCETAJBVBTSAULF-AEFFLSMTSA-N
XLogP3.12
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-aminopiperidin-1-yl)-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone;dihydrochloride
CID 119373580
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 124690767
N-[2-(aminomethyl)cyclopentyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide;dihydrochloride
CID 119601422
[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
CID 55653095
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 120742767
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-methylfuran-2-sulfonamide;hydrochloride
CID 120744171
[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55977004
N-(2-aminoethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 120886036
[1-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55615893
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 120744886
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 134062990
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 120742435

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone (CID 120742864) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone is Cn1ccnc1SCc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)o1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?
The InChIKey is CETAJBVBTSAULF-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-24-10-9-23-21(24)28-14-17-7-8-19(27-17)20(26)25-12-16(11-22)18(13-25)15-5-3-2-4-6-15/h2-10,16,18H,11-14,22H2,1H3/t16-,18+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone has a molecular weight of 396.52 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 120742864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).