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

C22H31N7OS — CID 648911

IUPAC2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCC(C)CC(c1nnnn1CC1CCCO1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H31N7OS/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/h3-4,7-8,16-17,19H,5-6,9-15H2,1-2H3
InChIKeyRWLAXZHITDBUIU-UHFFFAOYSA-N
MW441.61 g/mol
LogP3.37
Rot. Bonds7

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

2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 648911) has the molecular formula C22H31N7OS and a molecular weight of 441.61 g/mol. Its IUPAC name is 2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID648911
Molecular FormulaC22H31N7OS
Molecular Weight441.61 g/mol
Exact Mass441.23
IUPAC Name2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCC(C)CC(c1nnnn1CC1CCCO1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H31N7OS/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/h3-4,7-8,16-17,19H,5-6,9-15H2,1-2H3
InChIKeyRWLAXZHITDBUIU-UHFFFAOYSA-N
XLogP3.37
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-(1-Thiophen-2-ylmethyl-1H-tetrazol-5-ylmethyl)-piperazin-1-yl]-benzothiazole
CID 650572
2-{4-[1-(1-Thiophen-2-ylmethyl-1H-tetrazol-5-yl)-propyl]-piperazin-1-yl}-benzothiazole
CID 653717
2-{4-[(1-Benzyl-1H-tetrazol-5-yl)-phenyl-methyl]-piperazin-1-yl}-benzothiazole
CID 644467
2-{4-[1-(1-Thiophen-2-ylmethyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-benzothiazole
CID 647731
2-{4-[1-(Tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-ylmethyl]-piperazin-1-yl}-benzothiazole
CID 649421
2-(4-{[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-piperazin-1-yl)-benzothiazole
CID 655073
2-(4-{1-[1-(Tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazin-1-yl)-benzothiazole
CID 3195671
2-[4-[1-[1-(2-Methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazin-1-yl]-1,3-benzothiazole
CID 3209244
2-{4-[3-Methyl-1-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-benzothiazole
CID 3210250
4-(1,3-Benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 72043953
2-[1-[1-[1-(Thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole
CID 127039765
2-[4-[1-[1-(Thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole
CID 127041730

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole (CID 648911) is 2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole is CC(C)CC(c1nnnn1CC1CCCO1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is RWLAXZHITDBUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7OS/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/h3-4,7-8,16-17,19H,5-6,9-15H2,1-2H3.
What are the key properties of 2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 441.61 g/mol, XLogP of 3.37, 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-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 648911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).