(1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide

C30H28Cl3F2N3O3S — CID 11856892

IUPAC(1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
SMILESO=C(C1=C(c2cnc(COCCOc3c(F)ccc(Cl)c3F)s2)C[C@@H]2CC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C30H28Cl3F2N3O3S/c31-20-3-1-2-16(27(20)33)14-38(18-5-6-18)30(39)26-19(12-17-4-9-23(26)37-17)24-13-36-25(42-24)15-40-10-11-41-29-22(34)8-7-21(32)28(29)35/h1-3,7-8,13,17-18,23,37H,4-6,9-12,14-15H2/t17-,23+/m0/s1
InChIKeyLQZVNJTWHIXDGE-GAJHUEQPSA-N
MW654.99 g/mol
LogP7.45
Rot. Bonds11

About (1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide

(1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide (PubChem CID 11856892) has the molecular formula C30H28Cl3F2N3O3S and a molecular weight of 654.99 g/mol. Its IUPAC name is (1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
PubChem CID11856892
Molecular FormulaC30H28Cl3F2N3O3S
Molecular Weight654.99 g/mol
Exact Mass653.09
IUPAC Name(1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
SMILESO=C(C1=C(c2cnc(COCCOc3c(F)ccc(Cl)c3F)s2)C[C@@H]2CC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C30H28Cl3F2N3O3S/c31-20-3-1-2-16(27(20)33)14-38(18-5-6-18)30(39)26-19(12-17-4-9-23(26)37-17)24-13-36-25(42-24)15-40-10-11-41-29-22(34)8-7-21(32)28(29)35/h1-3,7-8,13,17-18,23,37H,4-6,9-12,14-15H2/t17-,23+/m0/s1
InChIKeyLQZVNJTWHIXDGE-GAJHUEQPSA-N
XLogP7.45
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.99
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide?
The IUPAC name of (1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide (CID 11856892) is (1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide.
What is the SMILES notation for (1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide?
The canonical SMILES for (1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide is O=C(C1=C(c2cnc(COCCOc3c(F)ccc(Cl)c3F)s2)C[C@@H]2CC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1.
What is the InChIKey of (1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide?
The InChIKey is LQZVNJTWHIXDGE-GAJHUEQPSA-N. The full InChI is InChI=1S/C30H28Cl3F2N3O3S/c31-20-3-1-2-16(27(20)33)14-38(18-5-6-18)30(39)26-19(12-17-4-9-23(26)37-17)24-13-36-25(42-24)15-40-10-11-41-29-22(34)8-7-21(32)28(29)35/h1-3,7-8,13,17-18,23,37H,4-6,9-12,14-15H2/t17-,23+/m0/s1.
What are the key properties of (1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide?
(1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide has a molecular weight of 654.99 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-[2-(3-chloro-2,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide is sourced from PubChem (CID 11856892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).