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

C32H36Cl2N4O3S — CID 73039619

IUPACN-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-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(Cl)cccc4Cl)s3)CC3CNCC2N3)C2CC2)c1C
InChIInChI=1S/C32H36Cl2N4O3S/c1-19-20(6-3-9-27(19)40-2)18-38(22-11-12-22)32(39)30-23(14-21-15-35-16-26(30)37-21)28-17-36-29(42-28)10-5-13-41-31-24(33)7-4-8-25(31)34/h3-4,6-9,17,21-22,26,35,37H,5,10-16,18H2,1-2H3
InChIKeyJWWVXASHMJZDQS-UHFFFAOYSA-N
MW627.64 g/mol
LogP6.06
Rot. Bonds11

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

N-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 73039619) has the molecular formula C32H36Cl2N4O3S and a molecular weight of 627.64 g/mol. Its IUPAC name is N-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID73039619
Molecular FormulaC32H36Cl2N4O3S
Molecular Weight627.64 g/mol
Exact Mass626.19
IUPAC NameN-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-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(Cl)cccc4Cl)s3)CC3CNCC2N3)C2CC2)c1C
InChIInChI=1S/C32H36Cl2N4O3S/c1-19-20(6-3-9-27(19)40-2)18-38(22-11-12-22)32(39)30-23(14-21-15-35-16-26(30)37-21)28-17-36-29(42-28)10-5-13-41-31-24(33)7-4-8-25(31)34/h3-4,6-9,17,21-22,26,35,37H,5,10-16,18H2,1-2H3
InChIKeyJWWVXASHMJZDQS-UHFFFAOYSA-N
XLogP6.06
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.64
LogP ≤ 56.06
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 N-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of N-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 73039619) is N-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for N-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-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(Cl)cccc4Cl)s3)CC3CNCC2N3)C2CC2)c1C.
What is the InChIKey of N-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is JWWVXASHMJZDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O3S/c1-19-20(6-3-9-27(19)40-2)18-38(22-11-12-22)32(39)30-23(14-21-15-35-16-26(30)37-21)28-17-36-29(42-28)10-5-13-41-31-24(33)7-4-8-25(31)34/h3-4,6-9,17,21-22,26,35,37H,5,10-16,18H2,1-2H3.
What are the key properties of N-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
N-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 627.64 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 73039619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).