1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine

C19H23N7O2S — CID 51685172

IUPAC1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
SMILESCC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H23N7O2S/c1-2-18(19-20-21-22-25(19)14-17-4-3-13-29-17)24-11-9-23(10-12-24)15-5-7-16(8-6-15)26(27)28/h3-8,13,18H,2,9-12,14H2,1H3/t18-/m0/s1
InChIKeyMVGPZGRUWWCVPN-SFHVURJKSA-N
MW413.51 g/mol
LogP2.96
Rot. Bonds7

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

1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine (PubChem CID 51685172) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
PubChem CID51685172
Molecular FormulaC19H23N7O2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
SMILESCC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H23N7O2S/c1-2-18(19-20-21-22-25(19)14-17-4-3-13-29-17)24-11-9-23(10-12-24)15-5-7-16(8-6-15)26(27)28/h3-8,13,18H,2,9-12,14H2,1H3/t18-/m0/s1
InChIKeyMVGPZGRUWWCVPN-SFHVURJKSA-N
XLogP2.96
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine
CID 1447737
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 1447634
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 653717
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-4-amine
CID 127042420
4-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 127042419
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine
CID 3210169
1-[(S)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1448401
1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1447806
1-(4-fluorophenyl)-4-[(R)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1448409
1-(4-fluorophenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 3675225
1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 1447732
1-(2,3-dimethylphenyl)-4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 43812373

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine?
The IUPAC name of 1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine (CID 51685172) is 1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine.
What is the SMILES notation for 1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine?
The canonical SMILES for 1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine is CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine?
The InChIKey is MVGPZGRUWWCVPN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-2-18(19-20-21-22-25(19)14-17-4-3-13-29-17)24-11-9-23(10-12-24)15-5-7-16(8-6-15)26(27)28/h3-8,13,18H,2,9-12,14H2,1H3/t18-/m0/s1.
What are the key properties of 1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine?
1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine has a molecular weight of 413.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine is sourced from PubChem (CID 51685172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).