4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide

C28H30N6O2S2 — CID 10280695

IUPAC4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cnc[nH]1)c1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C28H30N6O2S2/c35-38(36,27-9-5-2-6-10-27)34(21-24-20-29-22-31-24)26-13-11-25(12-14-26)32-15-17-33(18-16-32)28(37)30-19-23-7-3-1-4-8-23/h1-14,20,22H,15-19,21H2,(H,29,31)(H,30,37)
InChIKeyQPIVIMNHSVDHQJ-UHFFFAOYSA-N
MW546.72 g/mol
LogP4.00
Rot. Bonds8

About 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide

4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide (PubChem CID 10280695) has the molecular formula C28H30N6O2S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide
PubChem CID10280695
Molecular FormulaC28H30N6O2S2
Molecular Weight546.72 g/mol
Exact Mass546.19
IUPAC Name4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cnc[nH]1)c1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C28H30N6O2S2/c35-38(36,27-9-5-2-6-10-27)34(21-24-20-29-22-31-24)26-13-11-25(12-14-26)32-15-17-33(18-16-32)28(37)30-19-23-7-3-1-4-8-23/h1-14,20,22H,15-19,21H2,(H,29,31)(H,30,37)
InChIKeyQPIVIMNHSVDHQJ-UHFFFAOYSA-N
XLogP4.00
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide?
The IUPAC name of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide (CID 10280695) is 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide is O=S(=O)(c1ccccc1)N(Cc1cnc[nH]1)c1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide?
The InChIKey is QPIVIMNHSVDHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S2/c35-38(36,27-9-5-2-6-10-27)34(21-24-20-29-22-31-24)26-13-11-25(12-14-26)32-15-17-33(18-16-32)28(37)30-19-23-7-3-1-4-8-23/h1-14,20,22H,15-19,21H2,(H,29,31)(H,30,37).
What are the key properties of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide?
4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide has a molecular weight of 546.72 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carbothioamide is sourced from PubChem (CID 10280695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).