(1R,5S)-N-[(2-chloro-3,5-dimethoxyphenyl)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

C32H35Cl3N4O5S — CID 11664774

IUPAC(1R,5S)-N-[(2-chloro-3,5-dimethoxyphenyl)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
SMILESCOc1cc(CN(C(=O)C2=C(c3cnc(OCCOc4c(Cl)cc(C)cc4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c(Cl)c(OC)c1
InChIInChI=1S/C32H35Cl3N4O5S/c1-17-8-23(33)30(24(34)9-17)43-6-7-44-32-37-15-27(45-32)22-11-19-13-36-14-25(38-19)28(22)31(40)39(20-4-5-20)16-18-10-21(41-2)12-26(42-3)29(18)35/h8-10,12,15,19-20,25,36,38H,4-7,11,13-14,16H2,1-3H3/t19-,25-/m1/s1
InChIKeyXFDSASSXXCFJAP-KBMIEXCESA-N
MW694.08 g/mol
LogP6.17
Rot. Bonds12

About (1R,5S)-N-[(2-chloro-3,5-dimethoxyphenyl)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-3,5-dimethoxyphenyl)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 11664774) has the molecular formula C32H35Cl3N4O5S and a molecular weight of 694.08 g/mol. Its IUPAC name is (1R,5S)-N-[(2-chloro-3,5-dimethoxyphenyl)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-3,5-dimethoxyphenyl)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 CID11664774
Molecular FormulaC32H35Cl3N4O5S
Molecular Weight694.08 g/mol
Exact Mass692.14
IUPAC Name(1R,5S)-N-[(2-chloro-3,5-dimethoxyphenyl)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
SMILESCOc1cc(CN(C(=O)C2=C(c3cnc(OCCOc4c(Cl)cc(C)cc4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c(Cl)c(OC)c1
InChIInChI=1S/C32H35Cl3N4O5S/c1-17-8-23(33)30(24(34)9-17)43-6-7-44-32-37-15-27(45-32)22-11-19-13-36-14-25(38-19)28(22)31(40)39(20-4-5-20)16-18-10-21(41-2)12-26(42-3)29(18)35/h8-10,12,15,19-20,25,36,38H,4-7,11,13-14,16H2,1-3H3/t19-,25-/m1/s1
InChIKeyXFDSASSXXCFJAP-KBMIEXCESA-N
XLogP6.17
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.08
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,5S)-N-[(2-chloro-3,5-dimethoxyphenyl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[(2-chloro-3,5-dimethoxyphenyl)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-3,5-dimethoxyphenyl)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 11664774) is (1R,5S)-N-[(2-chloro-3,5-dimethoxyphenyl)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-3,5-dimethoxyphenyl)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-3,5-dimethoxyphenyl)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 COc1cc(CN(C(=O)C2=C(c3cnc(OCCOc4c(Cl)cc(C)cc4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c(Cl)c(OC)c1.
What is the InChIKey of (1R,5S)-N-[(2-chloro-3,5-dimethoxyphenyl)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 XFDSASSXXCFJAP-KBMIEXCESA-N. The full InChI is InChI=1S/C32H35Cl3N4O5S/c1-17-8-23(33)30(24(34)9-17)43-6-7-44-32-37-15-27(45-32)22-11-19-13-36-14-25(38-19)28(22)31(40)39(20-4-5-20)16-18-10-21(41-2)12-26(42-3)29(18)35/h8-10,12,15,19-20,25,36,38H,4-7,11,13-14,16H2,1-3H3/t19-,25-/m1/s1.
What are the key properties of (1R,5S)-N-[(2-chloro-3,5-dimethoxyphenyl)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-3,5-dimethoxyphenyl)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 694.08 g/mol, XLogP of 6.17, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[(2-chloro-3,5-dimethoxyphenyl)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 11664774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).