2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

C28H29N7O2S — CID 1434075

IUPAC2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)c(OC)c1
InChIInChI=1S/C28H29N7O2S/c1-36-21-12-13-22(24(18-21)37-2)26(27-30-31-32-35(27)19-20-8-4-3-5-9-20)33-14-16-34(17-15-33)28-29-23-10-6-7-11-25(23)38-28/h3-13,18,26H,14-17,19H2,1-2H3/t26-/m1/s1
InChIKeyMNRYAFXCQKFQOB-AREMUKBSSA-N
MW527.65 g/mol
LogP4.26
Rot. Bonds8

About 2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 1434075) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID1434075
Molecular FormulaC28H29N7O2S
Molecular Weight527.65 g/mol
Exact Mass527.21
IUPAC Name2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)c(OC)c1
InChIInChI=1S/C28H29N7O2S/c1-36-21-12-13-22(24(18-21)37-2)26(27-30-31-32-35(27)19-20-8-4-3-5-9-20)33-14-16-34(17-15-33)28-29-23-10-6-7-11-25(23)38-28/h3-13,18,26H,14-17,19H2,1-2H3/t26-/m1/s1
InChIKeyMNRYAFXCQKFQOB-AREMUKBSSA-N
XLogP4.26
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668071
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3209737
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride
CID 171668081
2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668070
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 3201775
2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668065
1-[(R)-(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1446396
2-[4-[(1S)-1-(1-benzyltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 1455826
2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668074
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 3209730
1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446292
2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433997

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 1434075) is 2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)c(OC)c1.
What is the InChIKey of 2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is MNRYAFXCQKFQOB-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-36-21-12-13-22(24(18-21)37-2)26(27-30-31-32-35(27)19-20-8-4-3-5-9-20)33-14-16-34(17-15-33)28-29-23-10-6-7-11-25(23)38-28/h3-13,18,26H,14-17,19H2,1-2H3/t26-/m1/s1.
What are the key properties of 2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 527.65 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 1434075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).