furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone

C23H30N6O4S — CID 645825

IUPACfuran-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C23H30N6O4S/c1-17(2)15-20(27-10-12-28(13-11-27)23(30)21-5-4-14-33-21)22-24-25-26-29(22)16-34(31,32)19-8-6-18(3)7-9-19/h4-9,14,17,20H,10-13,15-16H2,1-3H3
InChIKeyWOKHSXFBICVUEL-UHFFFAOYSA-N
MW486.60 g/mol
LogP2.55
Rot. Bonds8

About furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone

furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone (PubChem CID 645825) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone
PubChem CID645825
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Namefuran-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C23H30N6O4S/c1-17(2)15-20(27-10-12-28(13-11-27)23(30)21-5-4-14-33-21)22-24-25-26-29(22)16-34(31,32)19-8-6-18(3)7-9-19/h4-9,14,17,20H,10-13,15-16H2,1-3H3
InChIKeyWOKHSXFBICVUEL-UHFFFAOYSA-N
XLogP2.55
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

furan-2-yl-[4-[(1S)-3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]methanone
CID 7391736
1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
CID 1448880
[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1443764
furan-2-yl-[4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazin-1-yl]methanone
CID 1448621
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine
CID 3210442
[4-[(1S)-1-(1-benzyltetrazol-5-yl)propyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1445983
[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1446169
furan-2-yl-[4-[(S)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 1449069
furan-2-yl-[4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 3210500
furan-2-yl-[4-[(1R)-2-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]propyl]piperazin-1-yl]methanone
CID 1448633
[4-[(1S)-1-(1-benzyltetrazol-5-yl)pentyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 7396290
[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209826

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone (CID 645825) is furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone?
The InChIKey is WOKHSXFBICVUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-17(2)15-20(27-10-12-28(13-11-27)23(30)21-5-4-14-33-21)22-24-25-26-29(22)16-34(31,32)19-8-6-18(3)7-9-19/h4-9,14,17,20H,10-13,15-16H2,1-3H3.
What are the key properties of furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone?
furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone has a molecular weight of 486.60 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone is sourced from PubChem (CID 645825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).