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

C16H20BrN3O3S — CID 87421982

IUPAC(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(2-hydroxyethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCO)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C16H20BrN3O3S/c17-10-7-19-15(24-10)20-14(23)12-9-2-1-8(16(9)3-4-16)11(12)13(22)18-5-6-21/h7-9,11-12,21H,1-6H2,(H,18,22)(H,19,20,23)/t8-,9+,11-,12-/m1/s1
InChIKeyXHMXLYUCSJBHCK-RBLKWDMZSA-N
MW414.33 g/mol
LogP2.01
Rot. Bonds5

About (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(2-hydroxyethyl)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-(2-hydroxyethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 87421982) has the molecular formula C16H20BrN3O3S and a molecular weight of 414.33 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(2-hydroxyethyl)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-(2-hydroxyethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID87421982
Molecular FormulaC16H20BrN3O3S
Molecular Weight414.33 g/mol
Exact Mass413.04
IUPAC Name(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(2-hydroxyethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCO)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C16H20BrN3O3S/c17-10-7-19-15(24-10)20-14(23)12-9-2-1-8(16(9)3-4-16)11(12)13(22)18-5-6-21/h7-9,11-12,21H,1-6H2,(H,18,22)(H,19,20,23)/t8-,9+,11-,12-/m1/s1
InChIKeyXHMXLYUCSJBHCK-RBLKWDMZSA-N
XLogP2.01
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(2-hydroxyethyl)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-(2-hydroxyethyl)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-(2-hydroxyethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (CID 87421982) is (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(2-hydroxyethyl)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-(2-hydroxyethyl)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-(2-hydroxyethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCCO)[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-(2-hydroxyethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is XHMXLYUCSJBHCK-RBLKWDMZSA-N. The full InChI is InChI=1S/C16H20BrN3O3S/c17-10-7-19-15(24-10)20-14(23)12-9-2-1-8(16(9)3-4-16)11(12)13(22)18-5-6-21/h7-9,11-12,21H,1-6H2,(H,18,22)(H,19,20,23)/t8-,9+,11-,12-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(2-hydroxyethyl)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-(2-hydroxyethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 414.33 g/mol, XLogP of 2.01, 5 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-(2-hydroxyethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 87421982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).