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

C22H31BrN4O2S — CID 87422027

IUPAC(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C22H31BrN4O2S/c23-16-13-25-21(30-16)26-20(29)18-15-6-5-14(22(15)7-8-22)17(18)19(28)24-9-1-2-10-27-11-3-4-12-27/h13-15,17-18H,1-12H2,(H,24,28)(H,25,26,29)/t14-,15+,17-,18-/m1/s1
InChIKeyWACPXBVVKVHYQT-CYGHRXIMSA-N
MW495.49 g/mol
LogP3.89
Rot. Bonds8

About (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-pyrrolidin-1-ylbutyl)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-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 87422027) has the molecular formula C22H31BrN4O2S and a molecular weight of 495.49 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-pyrrolidin-1-ylbutyl)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-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID87422027
Molecular FormulaC22H31BrN4O2S
Molecular Weight495.49 g/mol
Exact Mass494.14
IUPAC Name(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C22H31BrN4O2S/c23-16-13-25-21(30-16)26-20(29)18-15-6-5-14(22(15)7-8-22)17(18)19(28)24-9-1-2-10-27-11-3-4-12-27/h13-15,17-18H,1-12H2,(H,24,28)(H,25,26,29)/t14-,15+,17-,18-/m1/s1
InChIKeyWACPXBVVKVHYQT-CYGHRXIMSA-N
XLogP3.89
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
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-pyrrolidin-1-ylbutyl)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-pyrrolidin-1-ylbutyl)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-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (CID 87422027) is (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-pyrrolidin-1-ylbutyl)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-pyrrolidin-1-ylbutyl)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-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCCCCN1CCCC1)[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-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is WACPXBVVKVHYQT-CYGHRXIMSA-N. The full InChI is InChI=1S/C22H31BrN4O2S/c23-16-13-25-21(30-16)26-20(29)18-15-6-5-14(22(15)7-8-22)17(18)19(28)24-9-1-2-10-27-11-3-4-12-27/h13-15,17-18H,1-12H2,(H,24,28)(H,25,26,29)/t14-,15+,17-,18-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(4-pyrrolidin-1-ylbutyl)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-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 495.49 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 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-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 87422027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).