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

C31H33Cl2FN4O4S — CID 11534735

IUPAC(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1ccc(F)c(CN(C(=O)C2=C(c3cnc(OCCOc4c(Cl)cc(C)cc4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1
InChIInChI=1S/C31H33Cl2FN4O4S/c1-17-9-23(32)29(24(33)10-17)41-7-8-42-31-36-15-27(43-31)22-12-19-13-35-14-26(37-19)28(22)30(39)38(20-3-4-20)16-18-11-21(40-2)5-6-25(18)34/h5-6,9-11,15,19-20,26,35,37H,3-4,7-8,12-14,16H2,1-2H3/t19-,26-/m1/s1
InChIKeyNJHDZCSYXFJCHX-NIYFSFCBSA-N
MW647.60 g/mol
LogP5.64
Rot. Bonds11

About (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2-fluoro-5-methoxyphenyl)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-fluoro-5-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11534735) has the molecular formula C31H33Cl2FN4O4S and a molecular weight of 647.60 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-fluoro-5-methoxyphenyl)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-fluoro-5-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID11534735
Molecular FormulaC31H33Cl2FN4O4S
Molecular Weight647.60 g/mol
Exact Mass646.16
IUPAC Name(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1ccc(F)c(CN(C(=O)C2=C(c3cnc(OCCOc4c(Cl)cc(C)cc4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1
InChIInChI=1S/C31H33Cl2FN4O4S/c1-17-9-23(32)29(24(33)10-17)41-7-8-42-31-36-15-27(43-31)22-12-19-13-35-14-26(37-19)28(22)30(39)38(20-3-4-20)16-18-11-21(40-2)5-6-25(18)34/h5-6,9-11,15,19-20,26,35,37H,3-4,7-8,12-14,16H2,1-2H3/t19-,26-/m1/s1
InChIKeyNJHDZCSYXFJCHX-NIYFSFCBSA-N
XLogP5.64
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.60
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-fluoro-5-methoxyphenyl)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-fluoro-5-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11534735) is (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(2-fluoro-5-methoxyphenyl)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-fluoro-5-methoxyphenyl)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-fluoro-5-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1ccc(F)c(CN(C(=O)C2=C(c3cnc(OCCOc4c(Cl)cc(C)cc4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)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-fluoro-5-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is NJHDZCSYXFJCHX-NIYFSFCBSA-N. The full InChI is InChI=1S/C31H33Cl2FN4O4S/c1-17-9-23(32)29(24(33)10-17)41-7-8-42-31-36-15-27(43-31)22-12-19-13-35-14-26(37-19)28(22)30(39)38(20-3-4-20)16-18-11-21(40-2)5-6-25(18)34/h5-6,9-11,15,19-20,26,35,37H,3-4,7-8,12-14,16H2,1-2H3/t19-,26-/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-fluoro-5-methoxyphenyl)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-fluoro-5-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 647.60 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-fluoro-5-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11534735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).