1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine

C22H30N6O3S — CID 650962

IUPAC1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(Cc3ccco3)CC2)cc1
InChIInChI=1S/C22H30N6O3S/c1-17(2)21(27-12-10-26(11-13-27)15-19-5-4-14-31-19)22-23-24-25-28(22)16-32(29,30)20-8-6-18(3)7-9-20/h4-9,14,17,21H,10-13,15-16H2,1-3H3
InChIKeyNNDPTYPYMCWQQQ-UHFFFAOYSA-N
MW458.59 g/mol
LogP2.52
Rot. Bonds8

About 1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine

1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine (PubChem CID 650962) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
PubChem CID650962
Molecular FormulaC22H30N6O3S
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC Name1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(Cc3ccco3)CC2)cc1
InChIInChI=1S/C22H30N6O3S/c1-17(2)21(27-12-10-26(11-13-27)15-19-5-4-14-31-19)22-23-24-25-28(22)16-32(29,30)20-8-6-18(3)7-9-20/h4-9,14,17,21H,10-13,15-16H2,1-3H3
InChIKeyNNDPTYPYMCWQQQ-UHFFFAOYSA-N
XLogP2.52
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Benzyl-[(1-tert-butyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-furan-2-ylmethyl-amine
CID 646725
Furan-2-ylmethyl-{1-[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-thiophen-2-ylmethyl-amine
CID 649280
Furan-2-ylmethyl-(tetrahydro-furan-2-ylmethyl)-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-ylmethyl]-amine
CID 651400
[1-(1-Benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-furan-2-ylmethyl-thiophen-2-ylmethyl-amine
CID 653441
1-[1-(1-Benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-4-furan-2-ylmethyl-piperazine
CID 6602674
1-Cyclopentyl-4-[(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-phenyl-methyl]-piperazine
CID 6603324
1-(2-furanyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]-5-tetrazolyl]methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 644648
Furan-2-yl-(4-{1-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-ethyl}-piperazin-1-yl)-methanone
CID 651120
Furan-2-yl-(4-{3-methyl-1-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazin-1-yl)-methanone
CID 6602557
Furan-2-yl-(4-{2-methyl-1-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-propyl}-piperazin-1-yl)-methanone
CID 6602570
Furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone
CID 645825
Furan-2-yl-{4-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-ylmethyl]-piperazin-1-yl}-methanone
CID 650112

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine?
The IUPAC name of 1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine (CID 650962) is 1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine.
What is the SMILES notation for 1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine?
The canonical SMILES for 1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine is Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(Cc3ccco3)CC2)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine?
The InChIKey is NNDPTYPYMCWQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-17(2)21(27-12-10-26(11-13-27)15-19-5-4-14-31-19)22-23-24-25-28(22)16-32(29,30)20-8-6-18(3)7-9-20/h4-9,14,17,21H,10-13,15-16H2,1-3H3.
What are the key properties of 1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine?
1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine has a molecular weight of 458.59 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine is sourced from PubChem (CID 650962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).