(2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

C17H26ClN3O4S — CID 11654310

IUPAC(2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(Cl)s2)C[C@H]1C)[C@H](O)C(=O)NO
InChIInChI=1S/C17H26ClN3O4S/c1-10(2)8-12(15(22)16(23)19-25)17(24)21-7-6-20(9-11(21)3)14-5-4-13(18)26-14/h4-5,10-12,15,22,25H,6-9H2,1-3H3,(H,19,23)/t11-,12+,15+/m1/s1
InChIKeyPYBYUSRLSYGSAT-XUJVJEKNSA-N
MW403.93 g/mol
LogP1.97
Rot. Bonds6

About (2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

(2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (PubChem CID 11654310) has the molecular formula C17H26ClN3O4S and a molecular weight of 403.93 g/mol. Its IUPAC name is (2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.

Molecular Properties

Compound Name(2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
PubChem CID11654310
Molecular FormulaC17H26ClN3O4S
Molecular Weight403.93 g/mol
Exact Mass403.13
IUPAC Name(2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(Cl)s2)C[C@H]1C)[C@H](O)C(=O)NO
InChIInChI=1S/C17H26ClN3O4S/c1-10(2)8-12(15(22)16(23)19-25)17(24)21-7-6-20(9-11(21)3)14-5-4-13(18)26-14/h4-5,10-12,15,22,25H,6-9H2,1-3H3,(H,19,23)/t11-,12+,15+/m1/s1
InChIKeyPYBYUSRLSYGSAT-XUJVJEKNSA-N
XLogP1.97
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The IUPAC name of (2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (CID 11654310) is (2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.
What is the SMILES notation for (2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The canonical SMILES for (2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is CC(C)C[C@H](C(=O)N1CCN(c2ccc(Cl)s2)C[C@H]1C)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The InChIKey is PYBYUSRLSYGSAT-XUJVJEKNSA-N. The full InChI is InChI=1S/C17H26ClN3O4S/c1-10(2)8-12(15(22)16(23)19-25)17(24)21-7-6-20(9-11(21)3)14-5-4-13(18)26-14/h4-5,10-12,15,22,25H,6-9H2,1-3H3,(H,19,23)/t11-,12+,15+/m1/s1.
What are the key properties of (2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
(2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide has a molecular weight of 403.93 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2R)-4-(5-chlorothiophen-2-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is sourced from PubChem (CID 11654310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).