2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole

C22H27N7S2 — CID 3210250

IUPAC2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCC(C)CC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H27N7S2/c1-16(2)14-19(21-24-25-26-29(21)15-17-6-5-13-30-17)27-9-11-28(12-10-27)22-23-18-7-3-4-8-20(18)31-22/h3-8,13,16,19H,9-12,14-15H2,1-2H3
InChIKeyNKRKVGQWHSMKTE-UHFFFAOYSA-N
MW453.64 g/mol
LogP4.30
Rot. Bonds7

About 2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 3210250) has the molecular formula C22H27N7S2 and a molecular weight of 453.64 g/mol. Its IUPAC name is 2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID3210250
Molecular FormulaC22H27N7S2
Molecular Weight453.64 g/mol
Exact Mass453.18
IUPAC Name2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCC(C)CC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H27N7S2/c1-16(2)14-19(21-24-25-26-29(21)15-17-6-5-13-30-17)27-9-11-28(12-10-27)22-23-18-7-3-4-8-20(18)31-22/h3-8,13,16,19H,9-12,14-15H2,1-2H3
InChIKeyNKRKVGQWHSMKTE-UHFFFAOYSA-N
XLogP4.30
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole (CID 3210250) is 2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole is CC(C)CC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is NKRKVGQWHSMKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7S2/c1-16(2)14-19(21-24-25-26-29(21)15-17-6-5-13-30-17)27-9-11-28(12-10-27)22-23-18-7-3-4-8-20(18)31-22/h3-8,13,16,19H,9-12,14-15H2,1-2H3.
What are the key properties of 2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 453.64 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 3210250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).