2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole

C21H29N7S — CID 3700083

IUPAC2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1C1CCCCC1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H29N7S/c1-2-18(20-23-24-25-28(20)16-8-4-3-5-9-16)26-12-14-27(15-13-26)21-22-17-10-6-7-11-19(17)29-21/h6-7,10-11,16,18H,2-5,8-9,12-15H2,1H3
InChIKeyDZUTWJOPQZZDHN-UHFFFAOYSA-N
MW411.58 g/mol
LogP4.06
Rot. Bonds5

About 2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 3700083) has the molecular formula C21H29N7S and a molecular weight of 411.58 g/mol. Its IUPAC name is 2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID3700083
Molecular FormulaC21H29N7S
Molecular Weight411.58 g/mol
Exact Mass411.22
IUPAC Name2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1C1CCCCC1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H29N7S/c1-2-18(20-23-24-25-28(20)16-8-4-3-5-9-16)26-12-14-27(15-13-26)21-22-17-10-6-7-11-19(17)29-21/h6-7,10-11,16,18H,2-5,8-9,12-15H2,1H3
InChIKeyDZUTWJOPQZZDHN-UHFFFAOYSA-N
XLogP4.06
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 3201753
1-[1-(1-cyclohexyltetrazol-5-yl)propyl]-4-phenylpiperazine;hydrochloride
CID 175654215
2-[4-[(1-cyclohexyltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 23857813
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 653717
1-[1-(1-cyclopentyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazine
CID 647944
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-[1-(1-cyclohexyltetrazol-5-yl)propyl]-4-methylpiperazine
CID 3208531
2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 3209413
2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 656240
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole (CID 3700083) is 2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole is CCC(c1nnnn1C1CCCCC1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is DZUTWJOPQZZDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7S/c1-2-18(20-23-24-25-28(20)16-8-4-3-5-9-16)26-12-14-27(15-13-26)21-22-17-10-6-7-11-19(17)29-21/h6-7,10-11,16,18H,2-5,8-9,12-15H2,1H3.
What are the key properties of 2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 411.58 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 3700083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).