5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C20H20N4O3S2 — CID 139303021

IUPAC5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCc1cnc(-c2nc(C(=O)N[C@@H](C)c3ccc(C(=O)NO)cc3)c(C3CC3)s2)s1
InChIInChI=1S/C20H20N4O3S2/c1-10-9-21-19(28-10)20-23-15(16(29-20)13-5-6-13)18(26)22-11(2)12-3-7-14(8-4-12)17(25)24-27/h3-4,7-9,11,13,27H,5-6H2,1-2H3,(H,22,26)(H,24,25)/t11-/m0/s1
InChIKeyQJHZANZKPYWQHQ-NSHDSACASA-N
MW428.54 g/mol
LogP4.06
Rot. Bonds6

About 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 139303021) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID139303021
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCc1cnc(-c2nc(C(=O)N[C@@H](C)c3ccc(C(=O)NO)cc3)c(C3CC3)s2)s1
InChIInChI=1S/C20H20N4O3S2/c1-10-9-21-19(28-10)20-23-15(16(29-20)13-5-6-13)18(26)22-11(2)12-3-7-14(8-4-12)17(25)24-27/h3-4,7-9,11,13,27H,5-6H2,1-2H3,(H,22,26)(H,24,25)/t11-/m0/s1
InChIKeyQJHZANZKPYWQHQ-NSHDSACASA-N
XLogP4.06
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 139303021) is 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is Cc1cnc(-c2nc(C(=O)N[C@@H](C)c3ccc(C(=O)NO)cc3)c(C3CC3)s2)s1.
What is the InChIKey of 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is QJHZANZKPYWQHQ-NSHDSACASA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-10-9-21-19(28-10)20-23-15(16(29-20)13-5-6-13)18(26)22-11(2)12-3-7-14(8-4-12)17(25)24-27/h3-4,7-9,11,13,27H,5-6H2,1-2H3,(H,22,26)(H,24,25)/t11-/m0/s1.
What are the key properties of 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139303021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).