2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole

C22H27N7OS — CID 647751

IUPAC2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCCCC(c1nnnn1Cc1ccco1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H27N7OS/c1-2-3-9-19(21-24-25-26-29(21)16-17-7-6-15-30-17)27-11-13-28(14-12-27)22-23-18-8-4-5-10-20(18)31-22/h4-8,10,15,19H,2-3,9,11-14,16H2,1H3
InChIKeyMSFDIKOBGKIWDE-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.98
Rot. Bonds8

About 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 647751) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID647751
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC Name2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCCCC(c1nnnn1Cc1ccco1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H27N7OS/c1-2-3-9-19(21-24-25-26-29(21)16-17-7-6-15-30-17)27-11-13-28(14-12-27)22-23-18-8-4-5-10-20(18)31-22/h4-8,10,15,19H,2-3,9,11-14,16H2,1H3
InChIKeyMSFDIKOBGKIWDE-UHFFFAOYSA-N
XLogP3.98
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole (CID 647751) is 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole is CCCCC(c1nnnn1Cc1ccco1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is MSFDIKOBGKIWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-2-3-9-19(21-24-25-26-29(21)16-17-7-6-15-30-17)27-11-13-28(14-12-27)22-23-18-8-4-5-10-20(18)31-22/h4-8,10,15,19H,2-3,9,11-14,16H2,1H3.
What are the key properties of 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 437.57 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]pentyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 647751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).