(2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one

C16H20N4O2S — CID 95295053

IUPAC(2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@@H](C)C(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1
InChIInChI=1S/C16H20N4O2S/c1-11(23-2)15(21)19-7-9-20(10-8-19)16(22)14-12-5-3-4-6-13(12)17-18-14/h3-6,11H,7-10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyPRPFGSBFFKSBFI-NSHDSACASA-N
MW332.43 g/mol
LogP1.60
Rot. Bonds3

About (2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one

(2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 95295053) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID95295053
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@@H](C)C(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1
InChIInChI=1S/C16H20N4O2S/c1-11(23-2)15(21)19-7-9-20(10-8-19)16(22)14-12-5-3-4-6-13(12)17-18-14/h3-6,11H,7-10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyPRPFGSBFFKSBFI-NSHDSACASA-N
XLogP1.60
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
2-amino-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 170858444
1H-indazol-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 7595065
4-amino-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 170858451
tert-butyl 4-(1H-indazole-3-carbonyl)piperazine-1-carboxylate
CID 31517577
1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 41363693
3-amino-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 170858311
1H-indazol-3-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228509
(3,4-dimethylpiperazin-1-yl)-(1H-indazol-3-yl)methanone
CID 64982606
1-(azepan-1-yl)-2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]ethanone
CID 17407477
1H-indazol-3-yl-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 25334509
[4-(hydroxymethyl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 54878386

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one (CID 95295053) is (2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one is CS[C@@H](C)C(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1.
What is the InChIKey of (2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is PRPFGSBFFKSBFI-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-11(23-2)15(21)19-7-9-20(10-8-19)16(22)14-12-5-3-4-6-13(12)17-18-14/h3-6,11H,7-10H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one?
(2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 332.43 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 95295053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).