3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide

C21H26N6O3S — CID 653642

IUPAC3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC2CCN(Cc3nnnn3Cc3cccs3)CC2)c1
InChIInChI=1S/C21H26N6O3S/c1-29-17-10-15(11-18(12-17)30-2)21(28)22-16-5-7-26(8-6-16)14-20-23-24-25-27(20)13-19-4-3-9-31-19/h3-4,9-12,16H,5-8,13-14H2,1-2H3,(H,22,28)
InChIKeyKXGVRGWMHUYUAD-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.19
Rot. Bonds8

About 3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide

3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide (PubChem CID 653642) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide
PubChem CID653642
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC2CCN(Cc3nnnn3Cc3cccs3)CC2)c1
InChIInChI=1S/C21H26N6O3S/c1-29-17-10-15(11-18(12-17)30-2)21(28)22-16-5-7-26(8-6-16)14-20-23-24-25-27(20)13-19-4-3-9-31-19/h3-4,9-12,16H,5-8,13-14H2,1-2H3,(H,22,28)
InChIKeyKXGVRGWMHUYUAD-UHFFFAOYSA-N
XLogP2.19
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide (CID 653642) is 3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide is COc1cc(OC)cc(C(=O)NC2CCN(Cc3nnnn3Cc3cccs3)CC2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide?
The InChIKey is KXGVRGWMHUYUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-29-17-10-15(11-18(12-17)30-2)21(28)22-16-5-7-26(8-6-16)14-20-23-24-25-27(20)13-19-4-3-9-31-19/h3-4,9-12,16H,5-8,13-14H2,1-2H3,(H,22,28).
What are the key properties of 3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide?
3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide has a molecular weight of 442.55 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[1-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 653642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).