1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine

C24H25N7O3S — CID 3193458

IUPAC1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine
SMILESCOc1ccc(Cn2nnnc2C(c2cccs2)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C24H25N7O3S/c1-34-21-10-4-18(5-11-21)17-30-24(25-26-27-30)23(22-3-2-16-35-22)29-14-12-28(13-15-29)19-6-8-20(9-7-19)31(32)33/h2-11,16,23H,12-15,17H2,1H3
InChIKeyHVRXOWPHYTWYOQ-UHFFFAOYSA-N
MW491.58 g/mol
LogP3.61
Rot. Bonds8

About 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine

1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine (PubChem CID 3193458) has the molecular formula C24H25N7O3S and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine
PubChem CID3193458
Molecular FormulaC24H25N7O3S
Molecular Weight491.58 g/mol
Exact Mass491.17
IUPAC Name1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine
SMILESCOc1ccc(Cn2nnnc2C(c2cccs2)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C24H25N7O3S/c1-34-21-10-4-18(5-11-21)17-30-24(25-26-27-30)23(22-3-2-16-35-22)29-14-12-28(13-15-29)19-6-8-20(9-7-19)31(32)33/h2-11,16,23H,12-15,17H2,1H3
InChIKeyHVRXOWPHYTWYOQ-UHFFFAOYSA-N
XLogP3.61
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methoxy-phenyl)-4-[1-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-butyl]-piperazine
CID 647108
1-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-4-phenyl-piperazine
CID 649016
1-[(3,4-Dimethoxy-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-4-(4-fluoro-phenyl)-piperazine
CID 656108
1-[(3,4-Dimethoxy-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-4-(2-fluoro-phenyl)-piperazine
CID 6603165
1-(2-Fluoro-phenyl)-4-[(4-methoxy-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 649190
4-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-thiomorpholine
CID 651340
1-[(3,4-Dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)-5-tetrazolyl]methyl]-4-phenylpiperazine
CID 655875
1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360426
1-[(3,4-Dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine
CID 654264
1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine
CID 1448442
1-[(R)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine
CID 1448445
1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 1448460

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine (CID 3193458) is 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine is COc1ccc(Cn2nnnc2C(c2cccs2)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is HVRXOWPHYTWYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S/c1-34-21-10-4-18(5-11-21)17-30-24(25-26-27-30)23(22-3-2-16-35-22)29-14-12-28(13-15-29)19-6-8-20(9-7-19)31(32)33/h2-11,16,23H,12-15,17H2,1H3.
What are the key properties of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine?
1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 491.58 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 3193458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).