(1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C33H38ClFN4O3S — CID 11585373

IUPAC(1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3cnc(CCCOc4c(F)ccc(C)c4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C33H38ClFN4O3S/c1-19-9-12-25(35)32(31(19)34)42-13-5-8-29-37-17-28(43-29)24-14-22-15-36-16-26(38-22)30(24)33(40)39(23-10-11-23)18-21-6-4-7-27(41-3)20(21)2/h4,6-7,9,12,17,22-23,26,36,38H,5,8,10-11,13-16,18H2,1-3H3/t22-,26-/m1/s1
InChIKeyATOYVUVDCBMZEZ-ATIYNZHBSA-N
MW625.21 g/mol
LogP5.85
Rot. Bonds11

About (1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11585373) has the molecular formula C33H38ClFN4O3S and a molecular weight of 625.21 g/mol. Its IUPAC name is (1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID11585373
Molecular FormulaC33H38ClFN4O3S
Molecular Weight625.21 g/mol
Exact Mass624.23
IUPAC Name(1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOc1cccc(CN(C(=O)C2=C(c3cnc(CCCOc4c(F)ccc(C)c4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C
InChIInChI=1S/C33H38ClFN4O3S/c1-19-9-12-25(35)32(31(19)34)42-13-5-8-29-37-17-28(43-29)24-14-22-15-36-16-26(38-22)30(24)33(40)39(23-10-11-23)18-21-6-4-7-27(41-3)20(21)2/h4,6-7,9,12,17,22-23,26,36,38H,5,8,10-11,13-16,18H2,1-3H3/t22-,26-/m1/s1
InChIKeyATOYVUVDCBMZEZ-ATIYNZHBSA-N
XLogP5.85
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.21
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11585373) is (1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1cccc(CN(C(=O)C2=C(c3cnc(CCCOc4c(F)ccc(C)c4Cl)s3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C.
What is the InChIKey of (1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is ATOYVUVDCBMZEZ-ATIYNZHBSA-N. The full InChI is InChI=1S/C33H38ClFN4O3S/c1-19-9-12-25(35)32(31(19)34)42-13-5-8-29-37-17-28(43-29)24-14-22-15-36-16-26(38-22)30(24)33(40)39(23-10-11-23)18-21-6-4-7-27(41-3)20(21)2/h4,6-7,9,12,17,22-23,26,36,38H,5,8,10-11,13-16,18H2,1-3H3/t22-,26-/m1/s1.
What are the key properties of (1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 625.21 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[2-[3-(2-chloro-6-fluoro-3-methylphenoxy)propyl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11585373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).