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

C17H21BrN4O2S — CID 87422038

IUPAC(1R,2R,3R,4S)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NC1CNC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C17H21BrN4O2S/c18-11-7-20-16(25-11)22-15(24)13-10-2-1-9(17(10)3-4-17)12(13)14(23)21-8-5-19-6-8/h7-10,12-13,19H,1-6H2,(H,21,23)(H,20,22,24)/t9-,10+,12-,13-/m1/s1
InChIKeyXILTXBQGUNSBBC-LYIQGSDWSA-N
MW425.35 g/mol
LogP1.98
Rot. Bonds4

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

(1R,2R,3R,4S)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 87422038) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID87422038
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC Name(1R,2R,3R,4S)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NC1CNC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C17H21BrN4O2S/c18-11-7-20-16(25-11)22-15(24)13-10-2-1-9(17(10)3-4-17)12(13)14(23)21-8-5-19-6-8/h7-10,12-13,19H,1-6H2,(H,21,23)(H,20,22,24)/t9-,10+,12-,13-/m1/s1
InChIKeyXILTXBQGUNSBBC-LYIQGSDWSA-N
XLogP1.98
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,4S)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)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)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (CID 87422038) is (1R,2R,3R,4S)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NC1CNC1)[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)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is XILTXBQGUNSBBC-LYIQGSDWSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c18-11-7-20-16(25-11)22-15(24)13-10-2-1-9(17(10)3-4-17)12(13)14(23)21-8-5-19-6-8/h7-10,12-13,19H,1-6H2,(H,21,23)(H,20,22,24)/t9-,10+,12-,13-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 425.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-2-N-(azetidin-3-yl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 87422038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).