5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

C23H24N4O3S2 — CID 139303559

IUPAC5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESC[C@H](NC(=O)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIInChI=1S/C23H24N4O3S2/c1-12(13-6-10-15(11-7-13)20(28)27-30)24-21(29)18-19(14-8-9-14)32-23(26-18)22-25-16-4-2-3-5-17(16)31-22/h6-7,10-12,14,30H,2-5,8-9H2,1H3,(H,24,29)(H,27,28)/t12-/m0/s1
InChIKeyMIMRQUUGDOYHSE-LBPRGKRZSA-N
MW468.60 g/mol
LogP4.63
Rot. Bonds6

About 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 139303559) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID139303559
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESC[C@H](NC(=O)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIInChI=1S/C23H24N4O3S2/c1-12(13-6-10-15(11-7-13)20(28)27-30)24-21(29)18-19(14-8-9-14)32-23(26-18)22-25-16-4-2-3-5-17(16)31-22/h6-7,10-12,14,30H,2-5,8-9H2,1H3,(H,24,29)(H,27,28)/t12-/m0/s1
InChIKeyMIMRQUUGDOYHSE-LBPRGKRZSA-N
XLogP4.63
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.63
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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 139303559) is 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is C[C@H](NC(=O)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1)c1ccc(C(=O)NO)cc1.
What is the InChIKey of 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is MIMRQUUGDOYHSE-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-12(13-6-10-15(11-7-13)20(28)27-30)24-21(29)18-19(14-8-9-14)32-23(26-18)22-25-16-4-2-3-5-17(16)31-22/h6-7,10-12,14,30H,2-5,8-9H2,1H3,(H,24,29)(H,27,28)/t12-/m0/s1.
What are the key properties of 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 4.63, 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139303559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).