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

C21H28BrN3O3S — CID 87422124

IUPAC(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-[4-(hydroxymethyl)cyclohexyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NC1CCC(CO)CC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C21H28BrN3O3S/c22-15-9-23-20(29-15)25-19(28)17-14-6-5-13(21(14)7-8-21)16(17)18(27)24-12-3-1-11(10-26)2-4-12/h9,11-14,16-17,26H,1-8,10H2,(H,24,27)(H,23,25,28)/t11?,12?,13-,14+,16-,17-/m1/s1
InChIKeyLOMUBZUTIQZRBB-RQKYGCCFSA-N
MW482.44 g/mol
LogP3.56
Rot. Bonds5

About (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-[4-(hydroxymethyl)cyclohexyl]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-(hydroxymethyl)cyclohexyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 87422124) has the molecular formula C21H28BrN3O3S and a molecular weight of 482.44 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-[4-(hydroxymethyl)cyclohexyl]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-(hydroxymethyl)cyclohexyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID87422124
Molecular FormulaC21H28BrN3O3S
Molecular Weight482.44 g/mol
Exact Mass481.10
IUPAC Name(1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-[4-(hydroxymethyl)cyclohexyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NC1CCC(CO)CC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C21H28BrN3O3S/c22-15-9-23-20(29-15)25-19(28)17-14-6-5-13(21(14)7-8-21)16(17)18(27)24-12-3-1-11(10-26)2-4-12/h9,11-14,16-17,26H,1-8,10H2,(H,24,27)(H,23,25,28)/t11?,12?,13-,14+,16-,17-/m1/s1
InChIKeyLOMUBZUTIQZRBB-RQKYGCCFSA-N
XLogP3.56
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-[4-(hydroxymethyl)cyclohexyl]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-(hydroxymethyl)cyclohexyl]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-(hydroxymethyl)cyclohexyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (CID 87422124) is (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-[4-(hydroxymethyl)cyclohexyl]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-(hydroxymethyl)cyclohexyl]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-(hydroxymethyl)cyclohexyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NC1CCC(CO)CC1)[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-(hydroxymethyl)cyclohexyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is LOMUBZUTIQZRBB-RQKYGCCFSA-N. The full InChI is InChI=1S/C21H28BrN3O3S/c22-15-9-23-20(29-15)25-19(28)17-14-6-5-13(21(14)7-8-21)16(17)18(27)24-12-3-1-11(10-26)2-4-12/h9,11-14,16-17,26H,1-8,10H2,(H,24,27)(H,23,25,28)/t11?,12?,13-,14+,16-,17-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(5-bromo-1,3-thiazol-2-yl)-2-N-[4-(hydroxymethyl)cyclohexyl]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-(hydroxymethyl)cyclohexyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 482.44 g/mol, XLogP of 3.56, 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-[4-(hydroxymethyl)cyclohexyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 87422124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).