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

C30H30Cl3FN4O3S — CID 11585491

IUPAC(1R,5S)-N-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(F)c4Cl)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
InChIInChI=1S/C30H30Cl3FN4O3S/c1-16-9-21(31)28(22(32)10-16)40-7-8-41-30-36-14-25(42-30)20-11-18-12-35-13-24(37-18)26(20)29(39)38(19-5-6-19)15-17-3-2-4-23(34)27(17)33/h2-4,9-10,14,18-19,24,35,37H,5-8,11-13,15H2,1H3/t18-,24-/m1/s1
InChIKeyJOWGAOKNJAFUED-HOYKHHGWSA-N
MW652.02 g/mol
LogP6.29
Rot. Bonds10

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

(1R,5S)-N-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11585491) has the molecular formula C30H30Cl3FN4O3S and a molecular weight of 652.02 g/mol. Its IUPAC name is (1R,5S)-N-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID11585491
Molecular FormulaC30H30Cl3FN4O3S
Molecular Weight652.02 g/mol
Exact Mass650.11
IUPAC Name(1R,5S)-N-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(F)c4Cl)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
InChIInChI=1S/C30H30Cl3FN4O3S/c1-16-9-21(31)28(22(32)10-16)40-7-8-41-30-36-14-25(42-30)20-11-18-12-35-13-24(37-18)26(20)29(39)38(19-5-6-19)15-17-3-2-4-23(34)27(17)33/h2-4,9-10,14,18-19,24,35,37H,5-8,11-13,15H2,1H3/t18-,24-/m1/s1
InChIKeyJOWGAOKNJAFUED-HOYKHHGWSA-N
XLogP6.29
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.02
LogP ≤ 56.29
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-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-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-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-N-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11585491) is (1R,5S)-N-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-N-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-N-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is Cc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(F)c4Cl)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1.
What is the InChIKey of (1R,5S)-N-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is JOWGAOKNJAFUED-HOYKHHGWSA-N. The full InChI is InChI=1S/C30H30Cl3FN4O3S/c1-16-9-21(31)28(22(32)10-16)40-7-8-41-30-36-14-25(42-30)20-11-18-12-35-13-24(37-18)26(20)29(39)38(19-5-6-19)15-17-3-2-4-23(34)27(17)33/h2-4,9-10,14,18-19,24,35,37H,5-8,11-13,15H2,1H3/t18-,24-/m1/s1.
What are the key properties of (1R,5S)-N-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-N-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 652.02 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[(2-chloro-3-fluorophenyl)methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11585491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).