2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole

C27H27N7S — CID 1433997

IUPAC2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(CCn2nnnc2[C@H](c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C27H27N7S/c1-3-9-21(10-4-1)15-16-34-26(29-30-31-34)25(22-11-5-2-6-12-22)32-17-19-33(20-18-32)27-28-23-13-7-8-14-24(23)35-27/h1-14,25H,15-20H2/t25-/m0/s1
InChIKeyCOOLTDFMEXBNQE-VWLOTQADSA-N
MW481.63 g/mol
LogP4.44
Rot. Bonds7

About 2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 1433997) has the molecular formula C27H27N7S and a molecular weight of 481.63 g/mol. Its IUPAC name is 2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID1433997
Molecular FormulaC27H27N7S
Molecular Weight481.63 g/mol
Exact Mass481.20
IUPAC Name2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(CCn2nnnc2[C@H](c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C27H27N7S/c1-3-9-21(10-4-1)15-16-34-26(29-30-31-34)25(22-11-5-2-6-12-22)32-17-19-33(20-18-32)27-28-23-13-7-8-14-24(23)35-27/h1-14,25H,15-20H2/t25-/m0/s1
InChIKeyCOOLTDFMEXBNQE-VWLOTQADSA-N
XLogP4.44
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668065
2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 3213492
2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 127042724
2-[4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 655073
2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 3201753
1-[(R)-(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1449129
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride
CID 171668081
2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 1455826
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 3201775
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride
CID 171668083
2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1434075
2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 3209440

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole (CID 1433997) is 2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole is c1ccc(CCn2nnnc2[C@H](c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is COOLTDFMEXBNQE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N7S/c1-3-9-21(10-4-1)15-16-34-26(29-30-31-34)25(22-11-5-2-6-12-22)32-17-19-33(20-18-32)27-28-23-13-7-8-14-24(23)35-27/h1-14,25H,15-20H2/t25-/m0/s1.
What are the key properties of 2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 481.63 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 1433997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).