(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C32H36Cl2N4O3S — CID 11505504

IUPAC(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
InChIInChI=1S/C32H36Cl2N4O3S/c1-18-11-25(33)30(26(34)12-18)40-9-10-41-32-36-16-28(42-32)24-13-22-14-35-15-27(37-22)29(24)31(39)38(23-7-8-23)17-21-6-4-5-19(2)20(21)3/h4-6,11-12,16,22-23,27,35,37H,7-10,13-15,17H2,1-3H3/t22-,27-/m1/s1
InChIKeyOFUSFLWUWUMATA-AJTFRIOCSA-N
MW627.64 g/mol
LogP6.11
Rot. Bonds10

About (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11505504) has the molecular formula C32H36Cl2N4O3S and a molecular weight of 627.64 g/mol. Its IUPAC name is (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID11505504
Molecular FormulaC32H36Cl2N4O3S
Molecular Weight627.64 g/mol
Exact Mass626.19
IUPAC Name(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
InChIInChI=1S/C32H36Cl2N4O3S/c1-18-11-25(33)30(26(34)12-18)40-9-10-41-32-36-16-28(42-32)24-13-22-14-35-15-27(37-22)29(24)31(39)38(23-7-8-23)17-21-6-4-5-19(2)20(21)3/h4-6,11-12,16,22-23,27,35,37H,7-10,13-15,17H2,1-3H3/t22-,27-/m1/s1
InChIKeyOFUSFLWUWUMATA-AJTFRIOCSA-N
XLogP6.11
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.64
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11505504) is (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is Cc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1.
What is the InChIKey of (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is OFUSFLWUWUMATA-AJTFRIOCSA-N. The full InChI is InChI=1S/C32H36Cl2N4O3S/c1-18-11-25(33)30(26(34)12-18)40-9-10-41-32-36-16-28(42-32)24-13-22-14-35-15-27(37-22)29(24)31(39)38(23-7-8-23)17-21-6-4-5-19(2)20(21)3/h4-6,11-12,16,22-23,27,35,37H,7-10,13-15,17H2,1-3H3/t22-,27-/m1/s1.
What are the key properties of (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 627.64 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11505504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).