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

C22H25N7O2S2 — CID 127041444

IUPACmethyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(C(=O)OC)cc3s2)CC1
InChIInChI=1S/C22H25N7O2S2/c1-3-18(20-24-25-26-29(20)14-16-5-4-12-32-16)27-8-10-28(11-9-27)22-23-17-7-6-15(21(30)31-2)13-19(17)33-22/h4-7,12-13,18H,3,8-11,14H2,1-2H3
InChIKeyJWEFLINRHHNIGU-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.45
Rot. Bonds7

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

methyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 127041444) has the molecular formula C22H25N7O2S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is methyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate
PubChem CID127041444
Molecular FormulaC22H25N7O2S2
Molecular Weight483.62 g/mol
Exact Mass483.15
IUPAC Namemethyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(C(=O)OC)cc3s2)CC1
InChIInChI=1S/C22H25N7O2S2/c1-3-18(20-24-25-26-29(20)14-16-5-4-12-32-16)27-8-10-28(11-9-27)22-23-17-7-6-15(21(30)31-2)13-19(17)33-22/h4-7,12-13,18H,3,8-11,14H2,1-2H3
InChIKeyJWEFLINRHHNIGU-UHFFFAOYSA-N
XLogP3.45
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate (CID 127041444) is methyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate is CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(C(=O)OC)cc3s2)CC1.
What is the InChIKey of methyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is JWEFLINRHHNIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S2/c1-3-18(20-24-25-26-29(20)14-16-5-4-12-32-16)27-8-10-28(11-9-27)22-23-17-7-6-15(21(30)31-2)13-19(17)33-22/h4-7,12-13,18H,3,8-11,14H2,1-2H3.
What are the key properties of methyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate?
methyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 483.62 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 127041444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).