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

C27H30N8S — CID 647101

IUPAC2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C27H30N8S/c1-4-27(2,3)35-25(30-31-32-35)24(20-11-12-21-19(18-20)8-7-13-28-21)33-14-16-34(17-15-33)26-29-22-9-5-6-10-23(22)36-26/h5-13,18,24H,4,14-17H2,1-3H3
InChIKeyALRDNAJHXXHHEE-UHFFFAOYSA-N
MW498.66 g/mol
LogP4.89
Rot. Bonds6

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

2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 647101) has the molecular formula C27H30N8S and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID647101
Molecular FormulaC27H30N8S
Molecular Weight498.66 g/mol
Exact Mass498.23
IUPAC Name2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C27H30N8S/c1-4-27(2,3)35-25(30-31-32-35)24(20-11-12-21-19(18-20)8-7-13-28-21)33-14-16-34(17-15-33)26-29-22-9-5-6-10-23(22)36-26/h5-13,18,24H,4,14-17H2,1-3H3
InChIKeyALRDNAJHXXHHEE-UHFFFAOYSA-N
XLogP4.89
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole (CID 647101) is 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole is CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is ALRDNAJHXXHHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8S/c1-4-27(2,3)35-25(30-31-32-35)24(20-11-12-21-19(18-20)8-7-13-28-21)33-14-16-34(17-15-33)26-29-22-9-5-6-10-23(22)36-26/h5-13,18,24H,4,14-17H2,1-3H3.
What are the key properties of 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 498.66 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 647101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).