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

C30H30Cl2F2N4O3S — CID 11628797

IUPAC(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(3,5-difluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cc(F)cc(F)c4)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
InChIInChI=1S/C30H30Cl2F2N4O3S/c1-16-6-23(31)28(24(32)7-16)40-4-5-41-30-36-14-26(42-30)22-11-20-12-35-13-25(37-20)27(22)29(39)38(21-2-3-21)15-17-8-18(33)10-19(34)9-17/h6-10,14,20-21,25,35,37H,2-5,11-13,15H2,1H3/t20-,25-/m1/s1
InChIKeyYZUVCYNYAXGQJW-CJFMBICVSA-N
MW635.56 g/mol
LogP5.77
Rot. Bonds10

About (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11628797) has the molecular formula C30H30Cl2F2N4O3S and a molecular weight of 635.56 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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID11628797
Molecular FormulaC30H30Cl2F2N4O3S
Molecular Weight635.56 g/mol
Exact Mass634.14
IUPAC Name(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(3,5-difluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cc(F)cc(F)c4)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
InChIInChI=1S/C30H30Cl2F2N4O3S/c1-16-6-23(31)28(24(32)7-16)40-4-5-41-30-36-14-26(42-30)22-11-20-12-35-13-25(37-20)27(22)29(39)38(21-2-3-21)15-17-8-18(33)10-19(34)9-17/h6-10,14,20-21,25,35,37H,2-5,11-13,15H2,1H3/t20-,25-/m1/s1
InChIKeyYZUVCYNYAXGQJW-CJFMBICVSA-N
XLogP5.77
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.56
LogP ≤ 55.77
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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11628797) is (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is Cc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cc(F)cc(F)c4)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-[(3,5-difluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is YZUVCYNYAXGQJW-CJFMBICVSA-N. The full InChI is InChI=1S/C30H30Cl2F2N4O3S/c1-16-6-23(31)28(24(32)7-16)40-4-5-41-30-36-14-26(42-30)22-11-20-12-35-13-25(37-20)27(22)29(39)38(21-2-3-21)15-17-8-18(33)10-19(34)9-17/h6-10,14,20-21,25,35,37H,2-5,11-13,15H2,1H3/t20-,25-/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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 635.56 g/mol, XLogP of 5.77, 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-[(3,5-difluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11628797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).