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

C16H21N5O4S2 — CID 71468805

IUPACN-[(2S)-1-[[3-(hydroxyamino)-3-oxopropyl]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)NCCC(=O)NO)C(C)C)cs2)cs1
InChIInChI=1S/C16H21N5O4S2/c1-8(2)13(15(24)17-5-4-12(22)21-25)20-14(23)10-6-27-16(19-10)11-7-26-9(3)18-11/h6-8,13,25H,4-5H2,1-3H3,(H,17,24)(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyOXNCBLKNFUGWJR-ZDUSSCGKSA-N
MW411.51 g/mol
LogP1.34
Rot. Bonds8

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

N-[(2S)-1-[[3-(hydroxyamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71468805) has the molecular formula C16H21N5O4S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[(2S)-1-[[3-(hydroxyamino)-3-oxopropyl]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-[[3-(hydroxyamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID71468805
Molecular FormulaC16H21N5O4S2
Molecular Weight411.51 g/mol
Exact Mass411.10
IUPAC NameN-[(2S)-1-[[3-(hydroxyamino)-3-oxopropyl]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)NCCC(=O)NO)C(C)C)cs2)cs1
InChIInChI=1S/C16H21N5O4S2/c1-8(2)13(15(24)17-5-4-12(22)21-25)20-14(23)10-6-27-16(19-10)11-7-26-9(3)18-11/h6-8,13,25H,4-5H2,1-3H3,(H,17,24)(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyOXNCBLKNFUGWJR-ZDUSSCGKSA-N
XLogP1.34
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.34
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[3-(hydroxyamino)-3-oxopropyl]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-[[3-(hydroxyamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide (CID 71468805) is N-[(2S)-1-[[3-(hydroxyamino)-3-oxopropyl]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-[[3-(hydroxyamino)-3-oxopropyl]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-[[3-(hydroxyamino)-3-oxopropyl]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)NCCC(=O)NO)C(C)C)cs2)cs1.
What is the InChIKey of N-[(2S)-1-[[3-(hydroxyamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is OXNCBLKNFUGWJR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O4S2/c1-8(2)13(15(24)17-5-4-12(22)21-25)20-14(23)10-6-27-16(19-10)11-7-26-9(3)18-11/h6-8,13,25H,4-5H2,1-3H3,(H,17,24)(H,20,23)(H,21,22)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[[3-(hydroxyamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[(2S)-1-[[3-(hydroxyamino)-3-oxopropyl]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 411.51 g/mol, XLogP of 1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[3-(hydroxyamino)-3-oxopropyl]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 71468805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).