2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride

C17H32ClN7O4S — CID 154923113

IUPAC2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
SMILESCc1nc([C@@H](N)C(C)C)n(CC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)n1.Cl
InChIInChI=1S/C17H31N7O4S.ClH/c1-13(2)16(18)17-19-14(3)20-24(17)12-15(25)21-4-6-22(7-5-21)29(26,27)23-8-10-28-11-9-23;/h13,16H,4-12,18H2,1-3H3;1H/t16-;/m0./s1
InChIKeyUGJXDAGXMMLUJP-NTISSMGPSA-N
MW466.01 g/mol
LogP-0.61
Rot. Bonds6

About 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride

2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 154923113) has the molecular formula C17H32ClN7O4S and a molecular weight of 466.01 g/mol. Its IUPAC name is 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID154923113
Molecular FormulaC17H32ClN7O4S
Molecular Weight466.01 g/mol
Exact Mass465.19
IUPAC Name2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
SMILESCc1nc([C@@H](N)C(C)C)n(CC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)n1.Cl
InChIInChI=1S/C17H31N7O4S.ClH/c1-13(2)16(18)17-19-14(3)20-24(17)12-15(25)21-4-6-22(7-5-21)29(26,27)23-8-10-28-11-9-23;/h13,16H,4-12,18H2,1-3H3;1H/t16-;/m0./s1
InChIKeyUGJXDAGXMMLUJP-NTISSMGPSA-N
XLogP-0.61
TPSA126.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride with MolForge

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Related Compounds

2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride
CID 163341350
2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone
CID 164688015
1-morpholin-4-yl-2-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone
CID 55515697
(1R,9S)-11-[2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 154921364
1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone
CID 2235310
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3-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one
CID 55940839
2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone
CID 648485
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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride (CID 154923113) is 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride is Cc1nc([C@@H](N)C(C)C)n(CC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)n1.Cl.
What is the InChIKey of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is UGJXDAGXMMLUJP-NTISSMGPSA-N. The full InChI is InChI=1S/C17H31N7O4S.ClH/c1-13(2)16(18)17-19-14(3)20-24(17)12-15(25)21-4-6-22(7-5-21)29(26,27)23-8-10-28-11-9-23;/h13,16H,4-12,18H2,1-3H3;1H/t16-;/m0./s1.
What are the key properties of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride?
2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 466.01 g/mol, XLogP of -0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 154923113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).