2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole

C23H27N7OS — CID 3209440

IUPAC2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(C(c2nnnn2C(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H27N7OS/c1-16(2)30-22(25-26-27-30)21(17-8-10-18(31-3)11-9-17)28-12-14-29(15-13-28)23-24-19-6-4-5-7-20(19)32-23/h4-11,16,21H,12-15H2,1-3H3
InChIKeyDZXOSNUJHYUMLG-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.78
Rot. Bonds6

About 2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 3209440) has the molecular formula C23H27N7OS and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID3209440
Molecular FormulaC23H27N7OS
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC Name2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(C(c2nnnn2C(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H27N7OS/c1-16(2)30-22(25-26-27-30)21(17-8-10-18(31-3)11-9-17)28-12-14-29(15-13-28)23-24-19-6-4-5-7-20(19)32-23/h4-11,16,21H,12-15H2,1-3H3
InChIKeyDZXOSNUJHYUMLG-UHFFFAOYSA-N
XLogP3.78
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-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
1-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-phenylpiperazine;hydrochloride
CID 171668322
2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 3209413
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 3201775
1-(2-fluorophenyl)-4-[(S)-(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine
CID 7388644
2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 3201827
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride
CID 171668083
2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 3201753
2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433997
2-[4-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1434075
1-(1,3-benzothiazol-2-yl)-N-[1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3222659
2-[4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 655073

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 3209440) is 2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole is COc1ccc(C(c2nnnn2C(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is DZXOSNUJHYUMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7OS/c1-16(2)30-22(25-26-27-30)21(17-8-10-18(31-3)11-9-17)28-12-14-29(15-13-28)23-24-19-6-4-5-7-20(19)32-23/h4-11,16,21H,12-15H2,1-3H3.
What are the key properties of 2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 449.58 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 3209440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).