N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide

C17H23N5O4S2 — CID 71468924

IUPACN-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCc1nc(-c2nc(C(=O)N[C@H](C(=O)NCCCC(=O)NO)C(C)C)cs2)cs1
InChIInChI=1S/C17H23N5O4S2/c1-9(2)14(16(25)18-6-4-5-13(23)22-26)21-15(24)11-7-28-17(20-11)12-8-27-10(3)19-12/h7-9,14,26H,4-6H2,1-3H3,(H,18,25)(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeyHTJULDGIRGWWGC-AWEZNQCLSA-N
MW425.54 g/mol
LogP1.73
Rot. Bonds9

About N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide

N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71468924) has the molecular formula C17H23N5O4S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID71468924
Molecular FormulaC17H23N5O4S2
Molecular Weight425.54 g/mol
Exact Mass425.12
IUPAC NameN-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCc1nc(-c2nc(C(=O)N[C@H](C(=O)NCCCC(=O)NO)C(C)C)cs2)cs1
InChIInChI=1S/C17H23N5O4S2/c1-9(2)14(16(25)18-6-4-5-13(23)22-26)21-15(24)11-7-28-17(20-11)12-8-27-10(3)19-12/h7-9,14,26H,4-6H2,1-3H3,(H,18,25)(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeyHTJULDGIRGWWGC-AWEZNQCLSA-N
XLogP1.73
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide (CID 71468924) is N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide is Cc1nc(-c2nc(C(=O)N[C@H](C(=O)NCCCC(=O)NO)C(C)C)cs2)cs1.
What is the InChIKey of N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is HTJULDGIRGWWGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N5O4S2/c1-9(2)14(16(25)18-6-4-5-13(23)22-26)21-15(24)11-7-28-17(20-11)12-8-27-10(3)19-12/h7-9,14,26H,4-6H2,1-3H3,(H,18,25)(H,21,24)(H,22,23)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 1.73, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71468924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).