(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

C17H22N4O4S2 — CID 159771052

IUPAC(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
SMILESCc1nc(-c2nc(C(=O)C[C@H](C(=O)NCCC(=O)NO)C(C)C)cs2)cs1
InChIInChI=1S/C17H22N4O4S2/c1-9(2)11(16(24)18-5-4-15(23)21-25)6-14(22)12-7-27-17(20-12)13-8-26-10(3)19-13/h7-9,11,25H,4-6H2,1-3H3,(H,18,24)(H,21,23)/t11-/m0/s1
InChIKeyVWYCXQNNNJBJAM-NSHDSACASA-N
MW410.52 g/mol
LogP2.43
Rot. Bonds9

About (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

(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 (PubChem CID 159771052) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159771052
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Name(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
SMILESCc1nc(-c2nc(C(=O)C[C@H](C(=O)NCCC(=O)NO)C(C)C)cs2)cs1
InChIInChI=1S/C17H22N4O4S2/c1-9(2)11(16(24)18-5-4-15(23)21-25)6-14(22)12-7-27-17(20-12)13-8-26-10(3)19-13/h7-9,11,25H,4-6H2,1-3H3,(H,18,24)(H,21,23)/t11-/m0/s1
InChIKeyVWYCXQNNNJBJAM-NSHDSACASA-N
XLogP2.43
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.43
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-[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
(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
tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159195964
(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)-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-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylbutanamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(-c2nc(C(=O)C[C@H](C(=O)NCCC(=O)NO)C(C)C)cs2)cs1.
What is the InChIKey of (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?
The InChIKey is VWYCXQNNNJBJAM-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-9(2)11(16(24)18-5-4-15(23)21-25)6-14(22)12-7-27-17(20-12)13-8-26-10(3)19-13/h7-9,11,25H,4-6H2,1-3H3,(H,18,24)(H,21,23)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.52 g/mol, XLogP of 2.43, 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-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylbutanamide is sourced from PubChem (CID 159771052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).