2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole

C24H23N7S2 — CID 127042724

IUPAC2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H23N7S2/c1-2-7-18(8-3-1)22(23-26-27-28-31(23)17-19-9-6-16-32-19)29-12-14-30(15-13-29)24-25-20-10-4-5-11-21(20)33-24/h1-11,16,22H,12-15,17H2
InChIKeyPLCYGHZPWDVHPD-UHFFFAOYSA-N
MW473.63 g/mol
LogP4.30
Rot. Bonds6

About 2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 127042724) has the molecular formula C24H23N7S2 and a molecular weight of 473.63 g/mol. Its IUPAC name is 2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID127042724
Molecular FormulaC24H23N7S2
Molecular Weight473.63 g/mol
Exact Mass473.15
IUPAC Name2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H23N7S2/c1-2-7-18(8-3-1)22(23-26-27-28-31(23)17-19-9-6-16-32-19)29-12-14-30(15-13-29)24-25-20-10-4-5-11-21(20)33-24/h1-11,16,22H,12-15,17H2
InChIKeyPLCYGHZPWDVHPD-UHFFFAOYSA-N
XLogP4.30
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 653717
1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 98111414
2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
CID 1447723
2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433997
1-(2-fluorophenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1447798
1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1447806
1-[(S)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1448401
1-(2-methoxyphenyl)-4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3210274
2-[4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 655073
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-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 3201775
2-[4-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 3201753

Frequently Asked Questions

What is the IUPAC name of 2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole (CID 127042724) is 2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole is c1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is PLCYGHZPWDVHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7S2/c1-2-7-18(8-3-1)22(23-26-27-28-31(23)17-19-9-6-16-32-19)29-12-14-30(15-13-29)24-25-20-10-4-5-11-21(20)33-24/h1-11,16,22H,12-15,17H2.
What are the key properties of 2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 473.63 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 127042724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).