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

About 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

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 68570202) has the molecular formula C30H30Cl2F2N4O3S and a molecular weight of 635.56 g/mol. Its IUPAC name is 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	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	68570202
Molecular Formula	C30H30Cl2F2N4O3S
Molecular Weight	635.56 g/mol
Exact Mass	634.14
IUPAC Name	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
SMILES	Cc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cc(F)cc(F)c4)C4CC4)C4CNCC(C3)N4)s2)c(Cl)c1
InChI	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
InChIKey	YZUVCYNYAXGQJW-UHFFFAOYSA-N
XLogP	5.77
TPSA	75.72 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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 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 68570202) is 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 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 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)C4CNCC(C3)N4)s2)c(Cl)c1.

What is the InChIKey of 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-UHFFFAOYSA-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.

What are the key properties of 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?

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 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 68570202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).