N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide

C22H25N5O3S — CID 17454394

IUPACN-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(Cn2nnnc2SCC(=O)N(Cc2ccco2)C2=CCCCC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-29-19-11-9-17(10-12-19)14-27-22(23-24-25-27)31-16-21(28)26(15-20-8-5-13-30-20)18-6-3-2-4-7-18/h5-6,8-13H,2-4,7,14-16H2,1H3
InChIKeyJDHJQYPUGPYLBB-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.90
Rot. Bonds9

About N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide

N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide (PubChem CID 17454394) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
PubChem CID17454394
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(Cn2nnnc2SCC(=O)N(Cc2ccco2)C2=CCCCC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-29-19-11-9-17(10-12-19)14-27-22(23-24-25-27)31-16-21(28)26(15-20-8-5-13-30-20)18-6-3-2-4-7-18/h5-6,8-13H,2-4,7,14-16H2,1H3
InChIKeyJDHJQYPUGPYLBB-UHFFFAOYSA-N
XLogP3.90
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide (CID 17454394) is N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide is COc1ccc(Cn2nnnc2SCC(=O)N(Cc2ccco2)C2=CCCCC2)cc1.
What is the InChIKey of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide?
The InChIKey is JDHJQYPUGPYLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-29-19-11-9-17(10-12-19)14-27-22(23-24-25-27)31-16-21(28)26(15-20-8-5-13-30-20)18-6-3-2-4-7-18/h5-6,8-13H,2-4,7,14-16H2,1H3.
What are the key properties of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide?
N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide has a molecular weight of 439.54 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 17454394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).