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

C16H21N5O4S2 — CID 78078036

IUPACN-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)C(NC(=O)c1csc(-c2cscn2)n1)C(=O)NCCCC(=O)NO
InChIInChI=1S/C16H21N5O4S2/c1-9(2)13(15(24)17-5-3-4-12(22)21-25)20-14(23)10-7-27-16(19-10)11-6-26-8-18-11/h6-9,13,25H,3-5H2,1-2H3,(H,17,24)(H,20,23)(H,21,22)
InChIKeyJUCCYZNRZWSEEO-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.42
Rot. Bonds9

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

N-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 78078036) has the molecular formula C16H21N5O4S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID78078036
Molecular FormulaC16H21N5O4S2
Molecular Weight411.51 g/mol
Exact Mass411.10
IUPAC NameN-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)C(NC(=O)c1csc(-c2cscn2)n1)C(=O)NCCCC(=O)NO
InChIInChI=1S/C16H21N5O4S2/c1-9(2)13(15(24)17-5-3-4-12(22)21-25)20-14(23)10-7-27-16(19-10)11-6-26-8-18-11/h6-9,13,25H,3-5H2,1-2H3,(H,17,24)(H,20,23)(H,21,22)
InChIKeyJUCCYZNRZWSEEO-UHFFFAOYSA-N
XLogP1.42
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.42
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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Related Compounds

N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71468927
N-[5-(hydroxyamino)-5-oxopentyl]-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71468928
N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide
CID 24856354
N-[(2S)-1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71468801
N-[(2S)-1-[[3-(hydroxyamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71468803
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
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
US9216962, Cfh456
CID 71468929
US9216962, Cfh470
CID 71468930
(4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
CID 12115032
(4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
CID 72793833
N-[(2S)-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71468802

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide (CID 78078036) is N-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide is CC(C)C(NC(=O)c1csc(-c2cscn2)n1)C(=O)NCCCC(=O)NO.
What is the InChIKey of N-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is JUCCYZNRZWSEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S2/c1-9(2)13(15(24)17-5-3-4-12(22)21-25)20-14(23)10-7-27-16(19-10)11-6-26-8-18-11/h6-9,13,25H,3-5H2,1-2H3,(H,17,24)(H,20,23)(H,21,22).
What are the key properties of N-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 1.42, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(hydroxyamino)-4-oxobutyl]amino]-3-methyl-1-oxobutan-2-yl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 78078036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).