3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

C27H26N4O3S2 — CID 4576339

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H26N4O3S2/c32-26(29-27-28-25(20-35-27)22-10-5-2-6-11-22)23-12-7-13-24(18-23)36(33,34)31-16-14-30(15-17-31)19-21-8-3-1-4-9-21/h1-13,18,20H,14-17,19H2,(H,28,29,32)
InChIKeyUGQSUNVAYHHRSA-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.57
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide (PubChem CID 4576339) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
PubChem CID4576339
Molecular FormulaC27H26N4O3S2
Molecular Weight518.66 g/mol
Exact Mass518.14
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H26N4O3S2/c32-26(29-27-28-25(20-35-27)22-10-5-2-6-11-22)23-12-7-13-24(18-23)36(33,34)31-16-14-30(15-17-31)19-21-8-3-1-4-9-21/h1-13,18,20H,14-17,19H2,(H,28,29,32)
InChIKeyUGQSUNVAYHHRSA-UHFFFAOYSA-N
XLogP4.57
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide (CID 4576339) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide is O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is UGQSUNVAYHHRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S2/c32-26(29-27-28-25(20-35-27)22-10-5-2-6-11-22)23-12-7-13-24(18-23)36(33,34)31-16-14-30(15-17-31)19-21-8-3-1-4-9-21/h1-13,18,20H,14-17,19H2,(H,28,29,32).
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 518.66 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 4576339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).