furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride

C22H29ClN6O4S — CID 6602570

IUPACfuran-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1.Cl
InChIInChI=1S/C22H28N6O4S.ClH/c1-16(2)20(26-10-12-27(13-11-26)22(29)19-5-4-14-32-19)21-23-24-25-28(21)15-33(30,31)18-8-6-17(3)7-9-18;/h4-9,14,16,20H,10-13,15H2,1-3H3;1H
InChIKeyIFLIEVSRKCJSNM-UHFFFAOYSA-N
MW509.03 g/mol
LogP2.58
Rot. Bonds7

About furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride

furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 6602570) has the molecular formula C22H29ClN6O4S and a molecular weight of 509.03 g/mol. Its IUPAC name is furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Namefuran-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride
PubChem CID6602570
Molecular FormulaC22H29ClN6O4S
Molecular Weight509.03 g/mol
Exact Mass508.17
IUPAC Namefuran-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1.Cl
InChIInChI=1S/C22H28N6O4S.ClH/c1-16(2)20(26-10-12-27(13-11-26)22(29)19-5-4-14-32-19)21-23-24-25-28(21)15-33(30,31)18-8-6-17(3)7-9-18;/h4-9,14,16,20H,10-13,15H2,1-3H3;1H
InChIKeyIFLIEVSRKCJSNM-UHFFFAOYSA-N
XLogP2.58
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Furan-2-yl-{4-[phenyl-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazin-1-yl}-methanone
CID 646537
Furan-2-yl-{4-[(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-piperazin-1-yl}-methanone
CID 648185
Furan-2-yl-{4-[3-methyl-1-(1-phenethyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-methanone
CID 650696
Furan-2-ylmethyl-(tetrahydro-furan-2-ylmethyl)-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-ylmethyl]-amine
CID 651400
(4-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 651772
(4-{(4-Fluoro-phenyl)-[1-(3-methyl-butyl)-1H-tetrazol-5-yl]-methyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 655575
{4-[(2-Fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 656214
1-(Furan-2-carbonyl)-4-{2-methyl-1-[1-(thiophen-2-ylmethyl)-1,2,3,4-tetrazol-5-YL]propyl}piperazine
CID 3210233
{4-[(4-Fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 6602650
Furan-2-yl-{4-[(1-isopropyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-piperazin-1-yl}-methanone
CID 24792421
1-[(1-Tert-butyl-1,2,3,4-tetrazol-5-YL)(phenyl)methyl]-4-(furan-2-carbonyl)piperazine
CID 3208885
Furan-2-yl-(4-{[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-phenyl-methyl}-piperazin-1-yl)-methanone
CID 24792374

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride (CID 6602570) is furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride is Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1.Cl.
What is the InChIKey of furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is IFLIEVSRKCJSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S.ClH/c1-16(2)20(26-10-12-27(13-11-26)22(29)19-5-4-14-32-19)21-23-24-25-28(21)15-33(30,31)18-8-6-17(3)7-9-18;/h4-9,14,16,20H,10-13,15H2,1-3H3;1H.
What are the key properties of furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride?
furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 509.03 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 6602570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).