(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide

C18H24BrN3O3S — CID 87422056

IUPAC(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCO)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C18H24BrN3O3S/c19-12-9-21-17(26-12)22-16(25)14-11-4-3-10(18(11)5-6-18)13(14)15(24)20-7-1-2-8-23/h9-11,13-14,23H,1-8H2,(H,20,24)(H,21,22,25)/t10-,11+,13-,14-/m1/s1
InChIKeyCYELOLARJMLOKR-ZMJPVWNMSA-N
MW442.38 g/mol
LogP2.79
Rot. Bonds7

About (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 87422056) has the molecular formula C18H24BrN3O3S and a molecular weight of 442.38 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID87422056
Molecular FormulaC18H24BrN3O3S
Molecular Weight442.38 g/mol
Exact Mass441.07
IUPAC Name(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCO)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C18H24BrN3O3S/c19-12-9-21-17(26-12)22-16(25)14-11-4-3-10(18(11)5-6-18)13(14)15(24)20-7-1-2-8-23/h9-11,13-14,23H,1-8H2,(H,20,24)(H,21,22,25)/t10-,11+,13-,14-/m1/s1
InChIKeyCYELOLARJMLOKR-ZMJPVWNMSA-N
XLogP2.79
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (CID 87422056) is (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCCCCO)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is CYELOLARJMLOKR-ZMJPVWNMSA-N. The full InChI is InChI=1S/C18H24BrN3O3S/c19-12-9-21-17(26-12)22-16(25)14-11-4-3-10(18(11)5-6-18)13(14)15(24)20-7-1-2-8-23/h9-11,13-14,23H,1-8H2,(H,20,24)(H,21,22,25)/t10-,11+,13-,14-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 442.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-hydroxybutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 87422056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).