N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C21H24N4O4S2 — CID 71468393

IUPACN-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(CCCCNC(=O)c1nc(-c2nccs2)sc1CCOCc1ccccc1)NO
InChIInChI=1S/C21H24N4O4S2/c26-17(25-28)8-4-5-10-22-19(27)18-16(31-21(24-18)20-23-11-13-30-20)9-12-29-14-15-6-2-1-3-7-15/h1-3,6-7,11,13,28H,4-5,8-10,12,14H2,(H,22,27)(H,25,26)
InChIKeySBKCBHGSQFRBLA-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.43
Rot. Bonds12

About N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71468393) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71468393
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC NameN-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(CCCCNC(=O)c1nc(-c2nccs2)sc1CCOCc1ccccc1)NO
InChIInChI=1S/C21H24N4O4S2/c26-17(25-28)8-4-5-10-22-19(27)18-16(31-21(24-18)20-23-11-13-30-20)9-12-29-14-15-6-2-1-3-7-15/h1-3,6-7,11,13,28H,4-5,8-10,12,14H2,(H,22,27)(H,25,26)
InChIKeySBKCBHGSQFRBLA-UHFFFAOYSA-N
XLogP3.43
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.43
H-Bond Donors ≤ 53
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]-5-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468164
5-(4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468273
5-benzyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468278
5-(2-Benzyloxy-ethyl)-thiazole-4-carboxylic acid thiazol-2-ylamide
CID 44397544
US9216962, Cfh430
CID 71468392
N-[(4-fluorophenyl)methyl]-5-(1-methoxy-2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 53464402
N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 78077863
N-[5-(methylamino)-5-oxopentyl]-5-(2-phenylethenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 123554114
N-hydroxy-5-[[5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]methylamino]pentanamide
CID 123768962
4-methyl-2-(2-oxo-4-phenylmethoxy-1H-pyridin-3-yl)-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 136380400
2,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide;(3E,5Z)-7-methyl-4-phenylmethoxyocta-3,5-dien-2-one
CID 144085545
8-Hydroxy-1-[5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione
CID 157543188

Frequently Asked Questions

What is the IUPAC name of N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 71468393) is N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1CCOCc1ccccc1)NO.
What is the InChIKey of N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is SBKCBHGSQFRBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c26-17(25-28)8-4-5-10-22-19(27)18-16(31-21(24-18)20-23-11-13-30-20)9-12-29-14-15-6-2-1-3-7-15/h1-3,6-7,11,13,28H,4-5,8-10,12,14H2,(H,22,27)(H,25,26).
What are the key properties of N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.43, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-phenylmethoxyethyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71468393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).