(1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide

C31H31Cl4N3O3S — CID 11855271

IUPAC(1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide
SMILESO=C(C1=C(c2cnc(COCCOc3c(Cl)cccc3Cl)s2)C[C@@H]2CCC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C31H31Cl4N3O3S/c32-22-6-1-4-18(29(22)35)16-38(20-10-11-20)31(39)28-21(14-19-5-2-9-25(28)37-19)26-15-36-27(42-26)17-40-12-13-41-30-23(33)7-3-8-24(30)34/h1,3-4,6-8,15,19-20,25,37H,2,5,9-14,16-17H2/t19-,25+/m0/s1
InChIKeyMBRWPXCDLUNCKK-UQBPGWFLSA-N
MW667.49 g/mol
LogP8.21
Rot. Bonds11

About (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide

(1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide (PubChem CID 11855271) has the molecular formula C31H31Cl4N3O3S and a molecular weight of 667.49 g/mol. Its IUPAC name is (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide
PubChem CID11855271
Molecular FormulaC31H31Cl4N3O3S
Molecular Weight667.49 g/mol
Exact Mass665.08
IUPAC Name(1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide
SMILESO=C(C1=C(c2cnc(COCCOc3c(Cl)cccc3Cl)s2)C[C@@H]2CCC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C31H31Cl4N3O3S/c32-22-6-1-4-18(29(22)35)16-38(20-10-11-20)31(39)28-21(14-19-5-2-9-25(28)37-19)26-15-36-27(42-26)17-40-12-13-41-30-23(33)7-3-8-24(30)34/h1,3-4,6-8,15,19-20,25,37H,2,5,9-14,16-17H2/t19-,25+/m0/s1
InChIKeyMBRWPXCDLUNCKK-UQBPGWFLSA-N
XLogP8.21
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.49
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?
The IUPAC name of (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide (CID 11855271) is (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide.
What is the SMILES notation for (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?
The canonical SMILES for (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide is O=C(C1=C(c2cnc(COCCOc3c(Cl)cccc3Cl)s2)C[C@@H]2CCC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1.
What is the InChIKey of (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?
The InChIKey is MBRWPXCDLUNCKK-UQBPGWFLSA-N. The full InChI is InChI=1S/C31H31Cl4N3O3S/c32-22-6-1-4-18(29(22)35)16-38(20-10-11-20)31(39)28-21(14-19-5-2-9-25(28)37-19)26-15-36-27(42-26)17-40-12-13-41-30-23(33)7-3-8-24(30)34/h1,3-4,6-8,15,19-20,25,37H,2,5,9-14,16-17H2/t19-,25+/m0/s1.
What are the key properties of (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide?
(1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide has a molecular weight of 667.49 g/mol, XLogP of 8.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-cyclopropyl-3-[2-[2-(2,6-dichlorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-2-carboxamide is sourced from PubChem (CID 11855271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).