1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole

C22H23N5S — CID 167903197

IUPAC1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole
SMILESCn1nnc2ccc(-c3ccc(-c4ccc(CN5CCNCC5)s4)cc3)cc21
InChIInChI=1S/C22H23N5S/c1-26-21-14-18(6-8-20(21)24-25-26)16-2-4-17(5-3-16)22-9-7-19(28-22)15-27-12-10-23-11-13-27/h2-9,14,23H,10-13,15H2,1H3
InChIKeyBHKPVHIGDRFYAI-UHFFFAOYSA-N
MW389.53 g/mol
LogP3.77
Rot. Bonds4

About 1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole

1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole (PubChem CID 167903197) has the molecular formula C22H23N5S and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole.

Molecular Properties

Compound Name1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole
PubChem CID167903197
Molecular FormulaC22H23N5S
Molecular Weight389.53 g/mol
Exact Mass389.17
IUPAC Name1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole
SMILESCn1nnc2ccc(-c3ccc(-c4ccc(CN5CCNCC5)s4)cc3)cc21
InChIInChI=1S/C22H23N5S/c1-26-21-14-18(6-8-20(21)24-25-26)16-2-4-17(5-3-16)22-9-7-19(28-22)15-27-12-10-23-11-13-27/h2-9,14,23H,10-13,15H2,1H3
InChIKeyBHKPVHIGDRFYAI-UHFFFAOYSA-N
XLogP3.77
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]piperazine;hydrochloride
CID 120833629
1-[[5-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]thiophen-2-yl]methyl]piperazine
CID 167909036
1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazine;hydrochloride
CID 120833623
1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 24704411
3-(4-methylphenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazole
CID 43348712
1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine
CID 120967450
1-[[5-(1,2,4-triazol-4-yl)thiophen-2-yl]methyl]piperazine
CID 82511741
3-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120826361
2-methyl-4-(3-methylbenzotriazol-5-yl)-5-(6-methyl-2-pyridinyl)-1,3-thiazole
CID 68883917
1-[[5-(5-ethylthiophen-2-yl)-1H-imidazol-2-yl]methyl]piperazine
CID 61335164
4-[[5-(4-ethenylphenyl)thiophen-2-yl]methyl]morpholine
CID 143391178
5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
CID 62309454

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole?
The IUPAC name of 1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole (CID 167903197) is 1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole.
What is the SMILES notation for 1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole?
The canonical SMILES for 1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole is Cn1nnc2ccc(-c3ccc(-c4ccc(CN5CCNCC5)s4)cc3)cc21.
What is the InChIKey of 1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole?
The InChIKey is BHKPVHIGDRFYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5S/c1-26-21-14-18(6-8-20(21)24-25-26)16-2-4-17(5-3-16)22-9-7-19(28-22)15-27-12-10-23-11-13-27/h2-9,14,23H,10-13,15H2,1H3.
What are the key properties of 1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole?
1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole has a molecular weight of 389.53 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]benzotriazole is sourced from PubChem (CID 167903197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).