N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane

C33H43F3N3O5PS — CID 177139024

IUPACN-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane
SMILESCCCC(C)CC(C)COC.COc1ccc2nc(C)sc2c1C(=O)Nc1cc(F)ccc1C(=O)NC12COC(C(F)(F)P)(C1)C2
InChIInChI=1S/C23H21F3N3O4PS.C10H22O/c1-11-27-14-5-6-16(32-2)17(18(14)35-11)20(31)28-15-7-12(24)3-4-13(15)19(30)29-21-8-22(9-21,33-10-21)23(25,26)34;1-5-6-9(2)7-10(3)8-11-4/h3-7H,8-10,34H2,1-2H3,(H,28,31)(H,29,30);9-10H,5-8H2,1-4H3
InChIKeyQEUNJESWSNAWQZ-UHFFFAOYSA-N
MW681.76 g/mol
LogP7.60
Rot. Bonds12

About N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane

N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane (PubChem CID 177139024) has the molecular formula C33H43F3N3O5PS and a molecular weight of 681.76 g/mol. Its IUPAC name is N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane.

Molecular Properties

Compound NameN-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane
PubChem CID177139024
Molecular FormulaC33H43F3N3O5PS
Molecular Weight681.76 g/mol
Exact Mass681.26
IUPAC NameN-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane
SMILESCCCC(C)CC(C)COC.COc1ccc2nc(C)sc2c1C(=O)Nc1cc(F)ccc1C(=O)NC12COC(C(F)(F)P)(C1)C2
InChIInChI=1S/C23H21F3N3O4PS.C10H22O/c1-11-27-14-5-6-16(32-2)17(18(14)35-11)20(31)28-15-7-12(24)3-4-13(15)19(30)29-21-8-22(9-21,33-10-21)23(25,26)34;1-5-6-9(2)7-10(3)8-11-4/h3-7H,8-10,34H2,1-2H3,(H,28,31)(H,29,30);9-10H,5-8H2,1-4H3
InChIKeyQEUNJESWSNAWQZ-UHFFFAOYSA-N
XLogP7.60
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.76
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane with MolForge

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Related Compounds

N-[4-fluoro-2-[4-(trifluoromethyl)pent-4-en-2-ylcarbamoyl]phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane
CID 177139418
1-methoxy-2,4-dimethylheptane;6-methoxy-2-methyl-N-[5-methyl-2-[4-(trifluoromethyl)pent-4-en-2-ylcarbamoyl]phenyl]-1,3-benzothiazole-7-carboxamide
CID 177139313
1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid
CID 177139329
N-[2-[[(E)-3-[difluoro(phosphanyl)methyl]pent-3-enyl]carbamoyl]-4-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4,5-trimethylheptane
CID 177139315
2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one
CID 177139177
N-(6-methoxy-4-methyl-3-pyridinyl)-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide
CID 177139270
methyl 2-fluoro-6-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoate
CID 177139361
2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]-6-phosphanylbenzoic acid
CID 177139035
N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide
CID 177139152
N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane
CID 177139420
1-(5-fluoro-2-methoxyphenyl)-4-methoxy-3-methylbutan-1-ol
CID 105122379
2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide
CID 178008813

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane?
The IUPAC name of N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane (CID 177139024) is N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane.
What is the SMILES notation for N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane?
The canonical SMILES for N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane is CCCC(C)CC(C)COC.COc1ccc2nc(C)sc2c1C(=O)Nc1cc(F)ccc1C(=O)NC12COC(C(F)(F)P)(C1)C2.
What is the InChIKey of N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane?
The InChIKey is QEUNJESWSNAWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N3O4PS.C10H22O/c1-11-27-14-5-6-16(32-2)17(18(14)35-11)20(31)28-15-7-12(24)3-4-13(15)19(30)29-21-8-22(9-21,33-10-21)23(25,26)34;1-5-6-9(2)7-10(3)8-11-4/h3-7H,8-10,34H2,1-2H3,(H,28,31)(H,29,30);9-10H,5-8H2,1-4H3.
What are the key properties of N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane?
N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane has a molecular weight of 681.76 g/mol, XLogP of 7.60, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane is sourced from PubChem (CID 177139024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).