2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

C23H26FN7S — CID 1444140

IUPAC2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCC(C)(C)n1nnnc1[C@@H](c1ccccc1F)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H26FN7S/c1-23(2,3)31-21(26-27-28-31)20(16-8-4-5-9-17(16)24)29-12-14-30(15-13-29)22-25-18-10-6-7-11-19(18)32-22/h4-11,20H,12-15H2,1-3H3/t20-/m1/s1
InChIKeyNGRYANWOWZZYCH-HXUWFJFHSA-N
MW451.58 g/mol
LogP4.09
Rot. Bonds4

About 2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 1444140) has the molecular formula C23H26FN7S and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID1444140
Molecular FormulaC23H26FN7S
Molecular Weight451.58 g/mol
Exact Mass451.20
IUPAC Name2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCC(C)(C)n1nnnc1[C@@H](c1ccccc1F)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H26FN7S/c1-23(2,3)31-21(26-27-28-31)20(16-8-4-5-9-17(16)24)29-12-14-30(15-13-29)22-25-18-10-6-7-11-19(18)32-22/h4-11,20H,12-15H2,1-3H3/t20-/m1/s1
InChIKeyNGRYANWOWZZYCH-HXUWFJFHSA-N
XLogP4.09
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine
CID 1444157
3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606687
3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1074265
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1444151
2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 3201827
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-cyclopentylpiperazine
CID 1444178
1-[(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-cyclopentylpiperazine;hydrochloride
CID 6602646
1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208909
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 1444196
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1443953
2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 3209413

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 1444140) is 2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is CC(C)(C)n1nnnc1[C@@H](c1ccccc1F)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is NGRYANWOWZZYCH-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26FN7S/c1-23(2,3)31-21(26-27-28-31)20(16-8-4-5-9-17(16)24)29-12-14-30(15-13-29)22-25-18-10-6-7-11-19(18)32-22/h4-11,20H,12-15H2,1-3H3/t20-/m1/s1.
What are the key properties of 2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 451.58 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 1444140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).