2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole

C24H27N7S — CID 3201753

IUPAC2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H27N7S/c1-2-8-18(9-3-1)22(23-26-27-28-31(23)19-10-4-5-11-19)29-14-16-30(17-15-29)24-25-20-12-6-7-13-21(20)32-24/h1-3,6-9,12-13,19,22H,4-5,10-11,14-17H2
InChIKeyOUCNYPUDOZMBHV-UHFFFAOYSA-N
MW445.60 g/mol
LogP4.31
Rot. Bonds5

About 2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 3201753) has the molecular formula C24H27N7S and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID3201753
Molecular FormulaC24H27N7S
Molecular Weight445.60 g/mol
Exact Mass445.20
IUPAC Name2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H27N7S/c1-2-8-18(9-3-1)22(23-26-27-28-31(23)19-10-4-5-11-19)29-14-16-30(17-15-29)24-25-20-12-6-7-13-21(20)32-24/h1-3,6-9,12-13,19,22H,4-5,10-11,14-17H2
InChIKeyOUCNYPUDOZMBHV-UHFFFAOYSA-N
XLogP4.31
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole
CID 3700083
1-[(S)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443350
2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668074
2-[4-[(1-cyclopentyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668070
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)-phenylmethyl]-4-methylpiperazine
CID 858129
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-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine
CID 3201581
2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433997
2-[4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 23857813
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine
CID 858112
1-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine
CID 3208714

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole (CID 3201753) is 2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole is c1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is OUCNYPUDOZMBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7S/c1-2-8-18(9-3-1)22(23-26-27-28-31(23)19-10-4-5-11-19)29-14-16-30(17-15-29)24-25-20-12-6-7-13-21(20)32-24/h1-3,6-9,12-13,19,22H,4-5,10-11,14-17H2.
What are the key properties of 2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 445.60 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 3201753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).