[(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone

C22H23N7O3S2 — CID 24992867

IUPAC[(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone
SMILESCc1cnc(-n2cc(-c3ccc(S(=O)(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)s3)nn2)[nH]1
InChIInChI=1S/C22H23N7O3S2/c1-15-12-23-22(24-15)28-14-18(25-26-28)19-8-9-20(33-19)34(31,32)29-11-10-27(13-16(29)2)21(30)17-6-4-3-5-7-17/h3-9,12,14,16H,10-11,13H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyRKHMJHHLIIELDR-MRXNPFEDSA-N
MW497.61 g/mol
LogP2.56
Rot. Bonds5

About [(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone

[(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone (PubChem CID 24992867) has the molecular formula C22H23N7O3S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is [(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone
PubChem CID24992867
Molecular FormulaC22H23N7O3S2
Molecular Weight497.61 g/mol
Exact Mass497.13
IUPAC Name[(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone
SMILESCc1cnc(-n2cc(-c3ccc(S(=O)(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)s3)nn2)[nH]1
InChIInChI=1S/C22H23N7O3S2/c1-15-12-23-22(24-15)28-14-18(25-26-28)19-8-9-20(33-19)34(31,32)29-11-10-27(13-16(29)2)21(30)17-6-4-3-5-7-17/h3-9,12,14,16H,10-11,13H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyRKHMJHHLIIELDR-MRXNPFEDSA-N
XLogP2.56
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone (CID 24992867) is [(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone is Cc1cnc(-n2cc(-c3ccc(S(=O)(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)s3)nn2)[nH]1.
What is the InChIKey of [(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone?
The InChIKey is RKHMJHHLIIELDR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N7O3S2/c1-15-12-23-22(24-15)28-14-18(25-26-28)19-8-9-20(33-19)34(31,32)29-11-10-27(13-16(29)2)21(30)17-6-4-3-5-7-17/h3-9,12,14,16H,10-11,13H2,1-2H3,(H,23,24)/t16-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone?
[(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone has a molecular weight of 497.61 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24992867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).