(3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane

C21H40ClN3O3S — CID 143172609

IUPAC(3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane
SMILESCC.CC.CC.CC[C@@H](CC(=O)NO)C(=O)N1CCN(c2ccc(Cl)s2)CC1C
InChIInChI=1S/C15H22ClN3O3S.3C2H6/c1-3-11(8-13(20)17-22)15(21)19-7-6-18(9-10(19)2)14-5-4-12(16)23-14;3*1-2/h4-5,10-11,22H,3,6-9H2,1-2H3,(H,17,20);3*1-2H3/t10?,11-;;;/m0.../s1
InChIKeyDQLOWOVSJHMYFJ-SZHFVNJFSA-N
MW450.09 g/mol
LogP5.44
Rot. Bonds5

About (3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane

(3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane (PubChem CID 143172609) has the molecular formula C21H40ClN3O3S and a molecular weight of 450.09 g/mol. Its IUPAC name is (3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane.

Molecular Properties

Compound Name(3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane
PubChem CID143172609
Molecular FormulaC21H40ClN3O3S
Molecular Weight450.09 g/mol
Exact Mass449.25
IUPAC Name(3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane
SMILESCC.CC.CC.CC[C@@H](CC(=O)NO)C(=O)N1CCN(c2ccc(Cl)s2)CC1C
InChIInChI=1S/C15H22ClN3O3S.3C2H6/c1-3-11(8-13(20)17-22)15(21)19-7-6-18(9-10(19)2)14-5-4-12(16)23-14;3*1-2/h4-5,10-11,22H,3,6-9H2,1-2H3,(H,17,20);3*1-2H3/t10?,11-;;;/m0.../s1
InChIKeyDQLOWOVSJHMYFJ-SZHFVNJFSA-N
XLogP5.44
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.09
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11654310
N-(5-chlorothiophen-2-yl)-N-(2,6-dioxopiperidin-3-yl)pentanamide
CID 156408855
3-[(5-Chlorothiophen-2-yl)-methylamino]piperidine-2,6-dione
CID 175831682
N-(5-chlorothiophen-2-yl)-N-methylpiperidine-4-carboxamide
CID 115159995
3-amino-N-(5-chlorothiophen-2-yl)-N-methylcyclobutane-1-carboxamide
CID 115161400
(3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide
CID 143172610

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane?
The IUPAC name of (3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane (CID 143172609) is (3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane.
What is the SMILES notation for (3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane?
The canonical SMILES for (3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane is CC.CC.CC.CC[C@@H](CC(=O)NO)C(=O)N1CCN(c2ccc(Cl)s2)CC1C.
What is the InChIKey of (3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane?
The InChIKey is DQLOWOVSJHMYFJ-SZHFVNJFSA-N. The full InChI is InChI=1S/C15H22ClN3O3S.3C2H6/c1-3-11(8-13(20)17-22)15(21)19-7-6-18(9-10(19)2)14-5-4-12(16)23-14;3*1-2/h4-5,10-11,22H,3,6-9H2,1-2H3,(H,17,20);3*1-2H3/t10?,11-;;;/m0.../s1.
What are the key properties of (3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane?
(3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane has a molecular weight of 450.09 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N-hydroxypentanamide;ethane is sourced from PubChem (CID 143172609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).