2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole

C27H28N8S — CID 649217

IUPAC2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1cnc2ccc(C(c3nnnn3C3CCCC3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1
InChIInChI=1S/C27H28N8S/c1-2-8-21(7-1)35-26(30-31-32-35)25(20-11-12-22-19(18-20)6-5-13-28-22)33-14-16-34(17-15-33)27-29-23-9-3-4-10-24(23)36-27/h3-6,9-13,18,21,25H,1-2,7-8,14-17H2
InChIKeyHHHPYTHYAAQJDO-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.86
Rot. Bonds5

About 2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 649217) has the molecular formula C27H28N8S and a molecular weight of 496.64 g/mol. Its IUPAC name is 2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID649217
Molecular FormulaC27H28N8S
Molecular Weight496.64 g/mol
Exact Mass496.22
IUPAC Name2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1cnc2ccc(C(c3nnnn3C3CCCC3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1
InChIInChI=1S/C27H28N8S/c1-2-8-21(7-1)35-26(30-31-32-35)25(20-11-12-22-19(18-20)6-5-13-28-22)33-14-16-34(17-15-33)27-29-23-9-3-4-10-24(23)36-27/h3-6,9-13,18,21,25H,1-2,7-8,14-17H2
InChIKeyHHHPYTHYAAQJDO-UHFFFAOYSA-N
XLogP4.86
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole (CID 649217) is 2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole is c1cnc2ccc(C(c3nnnn3C3CCCC3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1.
What is the InChIKey of 2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is HHHPYTHYAAQJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8S/c1-2-8-21(7-1)35-26(30-31-32-35)25(20-11-12-22-19(18-20)6-5-13-28-22)33-14-16-34(17-15-33)27-29-23-9-3-4-10-24(23)36-27/h3-6,9-13,18,21,25H,1-2,7-8,14-17H2.
What are the key properties of 2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 496.64 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-cyclopentyltetrazol-5-yl)-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 649217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).