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

C19H27BrN4O2S — CID 87422323

IUPAC(1R,2R,3R,4S)-2-N-(5-aminopentyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C19H27BrN4O2S/c20-13-10-23-18(27-13)24-17(26)15-12-5-4-11(19(12)6-7-19)14(15)16(25)22-9-3-1-2-8-21/h10-12,14-15H,1-9,21H2,(H,22,25)(H,23,24,26)/t11-,12+,14-,15-/m1/s1
InChIKeyAOFZIDXBNLRVDD-AYRXBEOTSA-N
MW455.42 g/mol
LogP3.14
Rot. Bonds8

About (1R,2R,3R,4S)-2-N-(5-aminopentyl)-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-(5-aminopentyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 87422323) has the molecular formula C19H27BrN4O2S and a molecular weight of 455.42 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-N-(5-aminopentyl)-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-(5-aminopentyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID87422323
Molecular FormulaC19H27BrN4O2S
Molecular Weight455.42 g/mol
Exact Mass454.10
IUPAC Name(1R,2R,3R,4S)-2-N-(5-aminopentyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C19H27BrN4O2S/c20-13-10-23-18(27-13)24-17(26)15-12-5-4-11(19(12)6-7-19)14(15)16(25)22-9-3-1-2-8-21/h10-12,14-15H,1-9,21H2,(H,22,25)(H,23,24,26)/t11-,12+,14-,15-/m1/s1
InChIKeyAOFZIDXBNLRVDD-AYRXBEOTSA-N
XLogP3.14
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 53.14
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)-2-N-(5-aminopentyl)-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-(5-aminopentyl)-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-(5-aminopentyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (CID 87422323) is (1R,2R,3R,4S)-2-N-(5-aminopentyl)-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-(5-aminopentyl)-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-(5-aminopentyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is NCCCCCNC(=O)[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-(5-aminopentyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is AOFZIDXBNLRVDD-AYRXBEOTSA-N. The full InChI is InChI=1S/C19H27BrN4O2S/c20-13-10-23-18(27-13)24-17(26)15-12-5-4-11(19(12)6-7-19)14(15)16(25)22-9-3-1-2-8-21/h10-12,14-15H,1-9,21H2,(H,22,25)(H,23,24,26)/t11-,12+,14-,15-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-2-N-(5-aminopentyl)-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-(5-aminopentyl)-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 455.42 g/mol, XLogP of 3.14, 8 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-(5-aminopentyl)-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 87422323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).