N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide

C21H24N4O4S2 — CID 2576749

IUPACN-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C21H24N4O4S2/c1-15(26)23-19(13-16-14-22-18-6-3-2-5-17(16)18)21(27)24-8-10-25(11-9-24)31(28,29)20-7-4-12-30-20/h2-7,12,14,19,22H,8-11,13H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyBVZCIZKSBDEZIN-IBGZPJMESA-N
MW460.58 g/mol
LogP1.81
Rot. Bonds6

About N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide

N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide (PubChem CID 2576749) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide
PubChem CID2576749
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC NameN-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C21H24N4O4S2/c1-15(26)23-19(13-16-14-22-18-6-3-2-5-17(16)18)21(27)24-8-10-25(11-9-24)31(28,29)20-7-4-12-30-20/h2-7,12,14,19,22H,8-11,13H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyBVZCIZKSBDEZIN-IBGZPJMESA-N
XLogP1.81
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide (CID 2576749) is N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide?
The InChIKey is BVZCIZKSBDEZIN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-15(26)23-19(13-16-14-22-18-6-3-2-5-17(16)18)21(27)24-8-10-25(11-9-24)31(28,29)20-7-4-12-30-20/h2-7,12,14,19,22H,8-11,13H2,1H3,(H,23,26)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide?
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide has a molecular weight of 460.58 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide is sourced from PubChem (CID 2576749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).