1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine

C20H21N5O3S2 — CID 644648

IUPAC1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2CN(Cc2ccco2)Cc2cccs2)cc1
InChIInChI=1S/C20H21N5O3S2/c1-16-6-8-19(9-7-16)30(26,27)15-25-20(21-22-23-25)14-24(12-17-4-2-10-28-17)13-18-5-3-11-29-18/h2-11H,12-15H2,1H3
InChIKeyVTCCIEMEGJFJRC-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.27
Rot. Bonds9

About 1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine

1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 644648) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine
PubChem CID644648
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC Name1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2CN(Cc2ccco2)Cc2cccs2)cc1
InChIInChI=1S/C20H21N5O3S2/c1-16-6-8-19(9-7-16)30(26,27)15-25-20(21-22-23-25)14-24(12-17-4-2-10-28-17)13-18-5-3-11-29-18/h2-11H,12-15H2,1H3
InChIKeyVTCCIEMEGJFJRC-UHFFFAOYSA-N
XLogP3.27
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(1-tert-Butyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-furan-2-ylmethyl-thiophen-2-ylmethyl-amine
CID 644425
Furan-2-yl-{4-[phenyl-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazin-1-yl}-methanone
CID 646537
Benzyl-[(1-tert-butyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-furan-2-ylmethyl-amine
CID 646725
Furan-2-yl-{4-[(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-piperazin-1-yl}-methanone
CID 648185
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
{4-[(2-Fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 656214
{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-furan-2-ylmethyl-thiophen-2-ylmethyl-amine
CID 3193727
(1-Cyclohexyl-1H-tetrazol-5-ylmethyl)-furan-2-ylmethyl-thiophen-2-ylmethyl-amine
CID 6602581
1-Furan-2-ylmethyl-4-{2-methyl-1-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-propyl}-piperazine
CID 650962
Furan-2-yl-(4-{1-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-ethyl}-piperazin-1-yl)-methanone
CID 651120

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of 1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine (CID 644648) is 1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for 1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for 1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine is Cc1ccc(S(=O)(=O)Cn2nnnc2CN(Cc2ccco2)Cc2cccs2)cc1.
What is the InChIKey of 1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is VTCCIEMEGJFJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-16-6-8-19(9-7-16)30(26,27)15-25-20(21-22-23-25)14-24(12-17-4-2-10-28-17)13-18-5-3-11-29-18/h2-11H,12-15H2,1H3.
What are the key properties of 1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine?
1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 443.55 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 644648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).