2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole

C20H29N7S — CID 3209413

IUPAC2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCC(C)CC(c1nnnn1C(C)C)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H29N7S/c1-14(2)13-17(19-22-23-24-27(19)15(3)4)25-9-11-26(12-10-25)20-21-16-7-5-6-8-18(16)28-20/h5-8,14-15,17H,9-13H2,1-4H3
InChIKeySGOWZXSEGSBGHL-UHFFFAOYSA-N
MW399.57 g/mol
LogP3.77
Rot. Bonds6

About 2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 3209413) has the molecular formula C20H29N7S and a molecular weight of 399.57 g/mol. Its IUPAC name is 2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID3209413
Molecular FormulaC20H29N7S
Molecular Weight399.57 g/mol
Exact Mass399.22
IUPAC Name2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCC(C)CC(c1nnnn1C(C)C)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H29N7S/c1-14(2)13-17(19-22-23-24-27(19)15(3)4)25-9-11-26(12-10-25)20-21-16-7-5-6-8-18(16)28-20/h5-8,14-15,17H,9-13H2,1-4H3
InChIKeySGOWZXSEGSBGHL-UHFFFAOYSA-N
XLogP3.77
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
CID 1447723
2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 3209440
2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole
CID 3700083
2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 1455826
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 653717
2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 656240
2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 3201827
2-[4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 655073
2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 3192089
2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433997
2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 3201753
2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1444140

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole (CID 3209413) is 2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole is CC(C)CC(c1nnnn1C(C)C)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is SGOWZXSEGSBGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7S/c1-14(2)13-17(19-22-23-24-27(19)15(3)4)25-9-11-26(12-10-25)20-21-16-7-5-6-8-18(16)28-20/h5-8,14-15,17H,9-13H2,1-4H3.
What are the key properties of 2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 399.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 3209413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).