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

C19H18N4O3S2 — CID 139302991

IUPAC5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESC[C@H](NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIInChI=1S/C19H18N4O3S2/c1-10(11-2-6-13(7-3-11)16(24)23-26)21-17(25)14-15(12-4-5-12)28-19(22-14)18-20-8-9-27-18/h2-3,6-10,12,26H,4-5H2,1H3,(H,21,25)(H,23,24)/t10-/m0/s1
InChIKeyGVBDKSWKGOTDLU-JTQLQIEISA-N
MW414.51 g/mol
LogP3.75
Rot. Bonds6

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

5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 139302991) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID139302991
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESC[C@H](NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIInChI=1S/C19H18N4O3S2/c1-10(11-2-6-13(7-3-11)16(24)23-26)21-17(25)14-15(12-4-5-12)28-19(22-14)18-20-8-9-27-18/h2-3,6-10,12,26H,4-5H2,1H3,(H,21,25)(H,23,24)/t10-/m0/s1
InChIKeyGVBDKSWKGOTDLU-JTQLQIEISA-N
XLogP3.75
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.75
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-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 139302991) is 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(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-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is C[C@H](NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1.
What is the InChIKey of 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is GVBDKSWKGOTDLU-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-10(11-2-6-13(7-3-11)16(24)23-26)21-17(25)14-15(12-4-5-12)28-19(22-14)18-20-8-9-27-18/h2-3,6-10,12,26H,4-5H2,1H3,(H,21,25)(H,23,24)/t10-/m0/s1.
What are the key properties of 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.75, 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-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139302991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).