(2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide

C16H20N4O4S2 — CID 147089342

IUPAC(2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide
SMILESCC(C)[C@H](CC(=O)c1csc(-c2cscn2)n1)C(=O)NCCC(=O)NO
InChIInChI=1S/C16H20N4O4S2/c1-9(2)10(15(23)17-4-3-14(22)20-24)5-13(21)11-7-26-16(19-11)12-6-25-8-18-12/h6-10,24H,3-5H2,1-2H3,(H,17,23)(H,20,22)/t10-/m0/s1
InChIKeyBIMJAEUGMCRYMJ-JTQLQIEISA-N
MW396.49 g/mol
LogP2.12
Rot. Bonds9

About (2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide

(2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide (PubChem CID 147089342) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide
PubChem CID147089342
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name(2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide
SMILESCC(C)[C@H](CC(=O)c1csc(-c2cscn2)n1)C(=O)NCCC(=O)NO
InChIInChI=1S/C16H20N4O4S2/c1-9(2)10(15(23)17-4-3-14(22)20-24)5-13(21)11-7-26-16(19-11)12-6-25-8-18-12/h6-10,24H,3-5H2,1-2H3,(H,17,23)(H,20,22)/t10-/m0/s1
InChIKeyBIMJAEUGMCRYMJ-JTQLQIEISA-N
XLogP2.12
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-N-[4-(hydroxyamino)-4-oxobutyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylbutanamide
CID 148625996
(2S)-N-[2-(hydroxyamino)-2-oxoethyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide
CID 159771048
(2S)-N-[2-(hydroxyamino)-2-oxoethyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylbutanamide
CID 159771049
(2S)-N-[4-(hydroxyamino)-4-oxobutyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide
CID 159771051
(2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylbutanamide
CID 159771052
(2S)-4-oxo-N-(2-oxopropyl)-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide
CID 160064388
(2S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-N-(2-oxopropyl)-2-propan-2-ylbutanamide
CID 160064389
(2S)-4-oxo-N-(3-oxobutyl)-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide
CID 160064390
(2S)-4-oxo-N-(4-oxopentyl)-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide
CID 160064391
(2S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-N-(3-oxobutyl)-2-propan-2-ylbutanamide
CID 160064392
(2S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-N-(4-oxopentyl)-2-propan-2-ylbutanamide
CID 160064394

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide?
The IUPAC name of (2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide (CID 147089342) is (2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide.
What is the SMILES notation for (2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide?
The canonical SMILES for (2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide is CC(C)[C@H](CC(=O)c1csc(-c2cscn2)n1)C(=O)NCCC(=O)NO.
What is the InChIKey of (2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide?
The InChIKey is BIMJAEUGMCRYMJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-9(2)10(15(23)17-4-3-14(22)20-24)5-13(21)11-7-26-16(19-11)12-6-25-8-18-12/h6-10,24H,3-5H2,1-2H3,(H,17,23)(H,20,22)/t10-/m0/s1.
What are the key properties of (2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide?
(2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide has a molecular weight of 396.49 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(hydroxyamino)-3-oxopropyl]-4-oxo-2-propan-2-yl-4-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]butanamide is sourced from PubChem (CID 147089342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).