2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole

C23H27N7S — CID 1455826

IUPAC2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC[C@@H](c1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N7S/c1-2-8-20(22-25-26-27-30(22)17-18-9-4-3-5-10-18)28-13-15-29(16-14-28)23-24-19-11-6-7-12-21(19)31-23/h3-7,9-12,20H,2,8,13-17H2,1H3/t20-/m0/s1
InChIKeyHAWMIHHWWHZIBI-FQEVSTJZSA-N
MW433.59 g/mol
LogP3.99
Rot. Bonds7

About 2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 1455826) has the molecular formula C23H27N7S and a molecular weight of 433.59 g/mol. Its IUPAC name is 2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID1455826
Molecular FormulaC23H27N7S
Molecular Weight433.59 g/mol
Exact Mass433.20
IUPAC Name2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC[C@@H](c1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N7S/c1-2-8-20(22-25-26-27-30(22)17-18-9-4-3-5-10-18)28-13-15-29(16-14-28)23-24-19-11-6-7-12-21(19)31-23/h3-7,9-12,20H,2,8,13-17H2,1H3/t20-/m0/s1
InChIKeyHAWMIHHWWHZIBI-FQEVSTJZSA-N
XLogP3.99
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 653717
1-benzyl-4-[1-(1-benzyltetrazol-5-yl)butyl]piperazine
CID 3209635
2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
CID 1447723
2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1434075
2-[4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668071
2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433997
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride
CID 171668081
2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 127042724
1-benzyl-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]piperazine
CID 43812335
2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 3209413
2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 656240
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 3201775

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole (CID 1455826) is 2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole is CCC[C@@H](c1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is HAWMIHHWWHZIBI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N7S/c1-2-8-20(22-25-26-27-30(22)17-18-9-4-3-5-10-18)28-13-15-29(16-14-28)23-24-19-11-6-7-12-21(19)31-23/h3-7,9-12,20H,2,8,13-17H2,1H3/t20-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 433.59 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 1455826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).