(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one

C13H26N4O2S — CID 61165122

IUPAC(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C13H26N4O2S/c1-15(2)10-12(18)16-5-7-17(8-6-16)13(19)11(14)4-9-20-3/h11H,4-10,14H2,1-3H3/t11-/m0/s1
InChIKeyBPZFQJGOMLROFP-NSHDSACASA-N
MW302.44 g/mol
LogP-0.70
Rot. Bonds6

About (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 61165122) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID61165122
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC Name(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C13H26N4O2S/c1-15(2)10-12(18)16-5-7-17(8-6-16)13(19)11(14)4-9-20-3/h11H,4-10,14H2,1-3H3/t11-/m0/s1
InChIKeyBPZFQJGOMLROFP-NSHDSACASA-N
XLogP-0.70
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 104907616
(2R)-2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906961
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-N-ethylpiperazine-1-carboxamide
CID 104907641
2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 54872708
2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 76895179
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 104907905
(2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride
CID 119838521
(2R)-2-amino-4-methylsulfanyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 104907907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one (CID 61165122) is (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCN(C(=O)CN(C)C)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is BPZFQJGOMLROFP-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-15(2)10-12(18)16-5-7-17(8-6-16)13(19)11(14)4-9-20-3/h11H,4-10,14H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 302.44 g/mol, XLogP of -0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 61165122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).