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

C20H27BrN4O2S — CID 87422059

IUPAC(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(piperidin-2-ylmethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCC1CCCCN1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C20H27BrN4O2S/c21-14-10-24-19(28-14)25-18(27)16-13-5-4-12(20(13)6-7-20)15(16)17(26)23-9-11-3-1-2-8-22-11/h10-13,15-16,22H,1-9H2,(H,23,26)(H,24,25,27)/t11?,12-,13+,15-,16-/m1/s1
InChIKeyXDYRQHJULFEGIG-GJRKROPISA-N
MW467.43 g/mol
LogP3.15
Rot. Bonds5

About (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(piperidin-2-ylmethyl)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-(piperidin-2-ylmethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 87422059) has the molecular formula C20H27BrN4O2S and a molecular weight of 467.43 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(piperidin-2-ylmethyl)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-(piperidin-2-ylmethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID87422059
Molecular FormulaC20H27BrN4O2S
Molecular Weight467.43 g/mol
Exact Mass466.10
IUPAC Name(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(piperidin-2-ylmethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCC1CCCCN1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C20H27BrN4O2S/c21-14-10-24-19(28-14)25-18(27)16-13-5-4-12(20(13)6-7-20)15(16)17(26)23-9-11-3-1-2-8-22-11/h10-13,15-16,22H,1-9H2,(H,23,26)(H,24,25,27)/t11?,12-,13+,15-,16-/m1/s1
InChIKeyXDYRQHJULFEGIG-GJRKROPISA-N
XLogP3.15
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(piperidin-2-ylmethyl)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-(piperidin-2-ylmethyl)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-(piperidin-2-ylmethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (CID 87422059) is (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(piperidin-2-ylmethyl)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-(piperidin-2-ylmethyl)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-(piperidin-2-ylmethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCC1CCCCN1)[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-(piperidin-2-ylmethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is XDYRQHJULFEGIG-GJRKROPISA-N. The full InChI is InChI=1S/C20H27BrN4O2S/c21-14-10-24-19(28-14)25-18(27)16-13-5-4-12(20(13)6-7-20)15(16)17(26)23-9-11-3-1-2-8-22-11/h10-13,15-16,22H,1-9H2,(H,23,26)(H,24,25,27)/t11?,12-,13+,15-,16-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-(piperidin-2-ylmethyl)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-(piperidin-2-ylmethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 467.43 g/mol, XLogP of 3.15, 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-(piperidin-2-ylmethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 87422059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).