2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride

C26H32ClN7O2S — CID 171668074

IUPAC2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCOc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)c1.Cl
InChIInChI=1S/C26H31N7O2S.ClH/c1-34-19-11-12-22(35-2)20(17-19)24(25-28-29-30-33(25)18-7-3-4-8-18)31-13-15-32(16-14-31)26-27-21-9-5-6-10-23(21)36-26;/h5-6,9-12,17-18,24H,3-4,7-8,13-16H2,1-2H3;1H
InChIKeyYCQATLNUPCINQV-UHFFFAOYSA-N
MW542.11 g/mol
LogP4.75
Rot. Bonds7

About 2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride

2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride (PubChem CID 171668074) has the molecular formula C26H32ClN7O2S and a molecular weight of 542.11 g/mol. Its IUPAC name is 2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
PubChem CID171668074
Molecular FormulaC26H32ClN7O2S
Molecular Weight542.11 g/mol
Exact Mass541.20
IUPAC Name2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
SMILESCOc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)c1.Cl
InChIInChI=1S/C26H31N7O2S.ClH/c1-34-19-11-12-22(35-2)20(17-19)24(25-28-29-30-33(25)18-7-3-4-8-18)31-13-15-32(16-14-31)26-27-21-9-5-6-10-23(21)36-26;/h5-6,9-12,17-18,24H,3-4,7-8,13-16H2,1-2H3;1H
InChIKeyYCQATLNUPCINQV-UHFFFAOYSA-N
XLogP4.75
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.11
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride with MolForge

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Related Compounds

2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668070
2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 3201753
2-[(R)-(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433754
2-[4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668071
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1443193
2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole
CID 3700083
2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1434075
3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1156848
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-phenylpiperazine
CID 1443560
3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159118
1-cyclohexyl-5-[(R)-(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole
CID 7436527
1-cyclohexyl-5-[(S)-(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole
CID 7436524

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride (CID 171668074) is 2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride is COc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)c1.Cl.
What is the InChIKey of 2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
The InChIKey is YCQATLNUPCINQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S.ClH/c1-34-19-11-12-22(35-2)20(17-19)24(25-28-29-30-33(25)18-7-3-4-8-18)31-13-15-32(16-14-31)26-27-21-9-5-6-10-23(21)36-26;/h5-6,9-12,17-18,24H,3-4,7-8,13-16H2,1-2H3;1H.
What are the key properties of 2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride?
2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride has a molecular weight of 542.11 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 171668074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).