5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide

C22H24N4O3S — CID 166189885

IUPAC5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
SMILESCn1ccnc1SCc1ccc(C(=O)NCc2cccc(C(=O)N3CCCC3)c2)o1
InChIInChI=1S/C22H24N4O3S/c1-25-12-9-23-22(25)30-15-18-7-8-19(29-18)20(27)24-14-16-5-4-6-17(13-16)21(28)26-10-2-3-11-26/h4-9,12-13H,2-3,10-11,14-15H2,1H3,(H,24,27)
InChIKeyKAZCMWHIILFION-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.47
Rot. Bonds7

About 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide

5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide (PubChem CID 166189885) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
PubChem CID166189885
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
SMILESCn1ccnc1SCc1ccc(C(=O)NCc2cccc(C(=O)N3CCCC3)c2)o1
InChIInChI=1S/C22H24N4O3S/c1-25-12-9-23-22(25)30-15-18-7-8-19(29-18)20(27)24-14-16-5-4-6-17(13-16)21(28)26-10-2-3-11-26/h4-9,12-13H,2-3,10-11,14-15H2,1H3,(H,24,27)
InChIKeyKAZCMWHIILFION-UHFFFAOYSA-N
XLogP3.47
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 39074574
N-(1-benzofuran-2-ylmethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 87018610
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 60515907
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 39074526
N-[(6-methoxy-3-pyridinyl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 134060085
N-(2-hydroxypropyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 110888106
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]furan-2-carboxamide
CID 55573363
N-[[4-(difluoromethoxy)phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 35412214
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide
CID 51087547
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 39074479
5-[(3-bromophenoxy)methyl]-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 55777807
(4-aminopiperidin-1-yl)-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone;dihydrochloride
CID 119373580

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide?
The IUPAC name of 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide (CID 166189885) is 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide is Cn1ccnc1SCc1ccc(C(=O)NCc2cccc(C(=O)N3CCCC3)c2)o1.
What is the InChIKey of 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide?
The InChIKey is KAZCMWHIILFION-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-25-12-9-23-22(25)30-15-18-7-8-19(29-18)20(27)24-14-16-5-4-6-17(13-16)21(28)26-10-2-3-11-26/h4-9,12-13H,2-3,10-11,14-15H2,1H3,(H,24,27).
What are the key properties of 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide?
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 166189885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).