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

C33H43F4N3O4S — CID 177139418

IUPACN-[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
SMILESC=C(CC(C)NC(=O)c1cc(F)ccc1NC(=O)c1c(OC)ccc2nc(C)sc12)C(F)(F)F.CCCC(C)CC(C)COC
InChIInChI=1S/C23H21F4N3O3S.C10H22O/c1-11(23(25,26)27)9-12(2)28-21(31)15-10-14(24)5-6-16(15)30-22(32)19-18(33-4)8-7-17-20(19)34-13(3)29-17;1-5-6-9(2)7-10(3)8-11-4/h5-8,10,12H,1,9H2,2-4H3,(H,28,31)(H,30,32);9-10H,5-8H2,1-4H3
InChIKeyPMIULNGISQQQRJ-UHFFFAOYSA-N
MW653.78 g/mol
LogP8.73
Rot. Bonds13

About 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

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 (PubChem CID 177139418) has the molecular formula C33H43F4N3O4S and a molecular weight of 653.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177139418
Molecular FormulaC33H43F4N3O4S
Molecular Weight653.78 g/mol
Exact Mass653.29
IUPAC NameN-[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
SMILESC=C(CC(C)NC(=O)c1cc(F)ccc1NC(=O)c1c(OC)ccc2nc(C)sc12)C(F)(F)F.CCCC(C)CC(C)COC
InChIInChI=1S/C23H21F4N3O3S.C10H22O/c1-11(23(25,26)27)9-12(2)28-21(31)15-10-14(24)5-6-16(15)30-22(32)19-18(33-4)8-7-17-20(19)34-13(3)29-17;1-5-6-9(2)7-10(3)8-11-4/h5-8,10,12H,1,9H2,2-4H3,(H,28,31)(H,30,32);9-10H,5-8H2,1-4H3
InChIKeyPMIULNGISQQQRJ-UHFFFAOYSA-N
XLogP8.73
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[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
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-[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
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-(6-methoxy-4-methyl-3-pyridinyl)-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide
CID 177139270
2-chloro-5-fluoro-N-(4-methoxybutan-2-yl)pyridine-3-carboxamide
CID 103892342
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
2-[(5-fluoro-2-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120977642

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC(C)NC(=O)c1cc(F)ccc1NC(=O)c1c(OC)ccc2nc(C)sc12)C(F)(F)F.CCCC(C)CC(C)COC.
What is the InChIKey of 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?
The InChIKey is PMIULNGISQQQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3S.C10H22O/c1-11(23(25,26)27)9-12(2)28-21(31)15-10-14(24)5-6-16(15)30-22(32)19-18(33-4)8-7-17-20(19)34-13(3)29-17;1-5-6-9(2)7-10(3)8-11-4/h5-8,10,12H,1,9H2,2-4H3,(H,28,31)(H,30,32);9-10H,5-8H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 653.78 g/mol, XLogP of 8.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177139418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).