2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole

C30H28N8S — CID 3213492

IUPAC2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(CCn2nnnc2C(c2ccc3ncccc3c2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C30H28N8S/c1-2-7-22(8-3-1)14-16-38-29(33-34-35-38)28(24-12-13-25-23(21-24)9-6-15-31-25)36-17-19-37(20-18-36)30-32-26-10-4-5-11-27(26)39-30/h1-13,15,21,28H,14,16-20H2
InChIKeyGTXKWJXMMNGPRB-UHFFFAOYSA-N
MW532.68 g/mol
LogP4.99
Rot. Bonds7

About 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 3213492) has the molecular formula C30H28N8S and a molecular weight of 532.68 g/mol. Its IUPAC name is 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID3213492
Molecular FormulaC30H28N8S
Molecular Weight532.68 g/mol
Exact Mass532.22
IUPAC Name2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(CCn2nnnc2C(c2ccc3ncccc3c2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C30H28N8S/c1-2-7-22(8-3-1)14-16-38-29(33-34-35-38)28(24-12-13-25-23(21-24)9-6-15-31-25)36-17-19-37(20-18-36)30-32-26-10-4-5-11-27(26)39-30/h1-13,15,21,28H,14,16-20H2
InChIKeyGTXKWJXMMNGPRB-UHFFFAOYSA-N
XLogP4.99
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433997
2-[4-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 171668065
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-benzyltetrazol-5-yl)methyl]-2-methoxyphenol;hydrochloride
CID 171668081
2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 127042724
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride
CID 171668083
1-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperidin-1-ium-4-ol
CID 7385373
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-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 655073
6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline
CID 3193630
1-[(R)-(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1449129
furan-2-yl-[4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]methanone
CID 25413074
3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 1437603

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole (CID 3213492) is 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole is c1ccc(CCn2nnnc2C(c2ccc3ncccc3c2)N2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is GTXKWJXMMNGPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8S/c1-2-7-22(8-3-1)14-16-38-29(33-34-35-38)28(24-12-13-25-23(21-24)9-6-15-31-25)36-17-19-37(20-18-36)30-32-26-10-4-5-11-27(26)39-30/h1-13,15,21,28H,14,16-20H2.
What are the key properties of 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 532.68 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 3213492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).