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

C18H25BrN4O2S — CID 87422373

IUPAC(1R,2R,3R,4S)-2-N-(4-aminobutyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C18H25BrN4O2S/c19-12-9-22-17(26-12)23-16(25)14-11-4-3-10(18(11)5-6-18)13(14)15(24)21-8-2-1-7-20/h9-11,13-14H,1-8,20H2,(H,21,24)(H,22,23,25)/t10-,11+,13-,14-/m1/s1
InChIKeyQQINLCJWGTWZTJ-ZMJPVWNMSA-N
MW441.40 g/mol
LogP2.75
Rot. Bonds7

About (1R,2R,3R,4S)-2-N-(4-aminobutyl)-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-(4-aminobutyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 87422373) has the molecular formula C18H25BrN4O2S and a molecular weight of 441.40 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-N-(4-aminobutyl)-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-(4-aminobutyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID87422373
Molecular FormulaC18H25BrN4O2S
Molecular Weight441.40 g/mol
Exact Mass440.09
IUPAC Name(1R,2R,3R,4S)-2-N-(4-aminobutyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C18H25BrN4O2S/c19-12-9-22-17(26-12)23-16(25)14-11-4-3-10(18(11)5-6-18)13(14)15(24)21-8-2-1-7-20/h9-11,13-14H,1-8,20H2,(H,21,24)(H,22,23,25)/t10-,11+,13-,14-/m1/s1
InChIKeyQQINLCJWGTWZTJ-ZMJPVWNMSA-N
XLogP2.75
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-2-N-(4-aminobutyl)-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-(4-aminobutyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (CID 87422373) is (1R,2R,3R,4S)-2-N-(4-aminobutyl)-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-(4-aminobutyl)-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-(4-aminobutyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is NCCCCNC(=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-(4-aminobutyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is QQINLCJWGTWZTJ-ZMJPVWNMSA-N. The full InChI is InChI=1S/C18H25BrN4O2S/c19-12-9-22-17(26-12)23-16(25)14-11-4-3-10(18(11)5-6-18)13(14)15(24)21-8-2-1-7-20/h9-11,13-14H,1-8,20H2,(H,21,24)(H,22,23,25)/t10-,11+,13-,14-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-2-N-(4-aminobutyl)-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-(4-aminobutyl)-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 441.40 g/mol, XLogP of 2.75, 7 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-(4-aminobutyl)-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 87422373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).