2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole

C24H29N7O2S2 — CID 3192089

IUPAC2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H29N7O2S2/c1-17(2)22(23-26-27-28-31(23)16-35(32,33)19-10-8-18(3)9-11-19)29-12-14-30(15-13-29)24-25-20-6-4-5-7-21(20)34-24/h4-11,17,22H,12-16H2,1-3H3
InChIKeyGICWANYBNFYUCN-UHFFFAOYSA-N
MW511.68 g/mol
LogP3.54
Rot. Bonds7

About 2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 3192089) has the molecular formula C24H29N7O2S2 and a molecular weight of 511.68 g/mol. Its IUPAC name is 2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID3192089
Molecular FormulaC24H29N7O2S2
Molecular Weight511.68 g/mol
Exact Mass511.18
IUPAC Name2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H29N7O2S2/c1-17(2)22(23-26-27-28-31(23)16-35(32,33)19-10-8-18(3)9-11-19)29-12-14-30(15-13-29)24-25-20-6-4-5-7-21(20)34-24/h4-11,17,22H,12-16H2,1-3H3
InChIKeyGICWANYBNFYUCN-UHFFFAOYSA-N
XLogP3.54
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.68
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 656240
1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 1448828
4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholine
CID 1431626
1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
CID 3210420
1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
CID 3210426
2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 3201827
1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine
CID 3768240
2-[4-[3-methyl-1-(1-propan-2-yltetrazol-5-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 3209413
2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433997
2-[4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]-1,3-benzothiazole
CID 655073
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine
CID 3210442
2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 127042724

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (CID 3192089) is 2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is GICWANYBNFYUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S2/c1-17(2)22(23-26-27-28-31(23)16-35(32,33)19-10-8-18(3)9-11-19)29-12-14-30(15-13-29)24-25-20-6-4-5-7-21(20)34-24/h4-11,17,22H,12-16H2,1-3H3.
What are the key properties of 2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 511.68 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 3192089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).