6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole

C21H25N7OS2 — CID 127041755

IUPAC6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(OC)cc3s2)CC1
InChIInChI=1S/C21H25N7OS2/c1-3-18(20-23-24-25-28(20)14-16-5-4-12-30-16)26-8-10-27(11-9-26)21-22-17-7-6-15(29-2)13-19(17)31-21/h4-7,12-13,18H,3,8-11,14H2,1-2H3
InChIKeyKSSCVVRXNPNMHA-UHFFFAOYSA-N
MW455.61 g/mol
LogP3.67
Rot. Bonds7

About 6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole

6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 127041755) has the molecular formula C21H25N7OS2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID127041755
Molecular FormulaC21H25N7OS2
Molecular Weight455.61 g/mol
Exact Mass455.16
IUPAC Name6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(OC)cc3s2)CC1
InChIInChI=1S/C21H25N7OS2/c1-3-18(20-23-24-25-28(20)14-16-5-4-12-30-16)26-8-10-27(11-9-26)21-22-17-7-6-15(29-2)13-19(17)31-21/h4-7,12-13,18H,3,8-11,14H2,1-2H3
InChIKeyKSSCVVRXNPNMHA-UHFFFAOYSA-N
XLogP3.67
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Gnf-1331
CID 4993304
6-[(6-Ethoxybenzothiazol-2-ylthio)methyl]-4-morpholin-4-yl-1,3,5-triazine-2-yl amine
CID 3678088
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861215
2-(1-Cyclohexyl-1H-tetrazol-5-ylsulfanyl)-N-(6-methoxy-benzothiazol-2-yl)-acetamide
CID 644723
2-{4-[(1-Benzyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-piperazin-1-yl}-benzothiazole
CID 648474
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-N-(6-methoxy-benzothiazol-2-yl)-acetamide
CID 1452234
2-[[5-(4-Methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2103544
2-[1-(4-Ethoxyphenyl)tetrazol-5-yl]-1,3-benzothiazole
CID 2140191
2-[1-(4-Methoxyphenyl)tetrazol-5-yl]-1,3-benzothiazole
CID 2140203
2-[[5-(3-Methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2516206
2-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole
CID 3240147
2-{4-[(1-Benzyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-piperazin-1-yl}-benzothiazole
CID 6603322

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (CID 127041755) is 6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(OC)cc3s2)CC1.
What is the InChIKey of 6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is KSSCVVRXNPNMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS2/c1-3-18(20-23-24-25-28(20)14-16-5-4-12-30-16)26-8-10-27(11-9-26)21-22-17-7-6-15(29-2)13-19(17)31-21/h4-7,12-13,18H,3,8-11,14H2,1-2H3.
What are the key properties of 6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 455.61 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 127041755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).