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

C34H46F3N3O4S — CID 177139313

IUPAC1-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
SMILESC=C(CC(C)NC(=O)c1ccc(C)cc1NC(=O)c1c(OC)ccc2nc(C)sc12)C(F)(F)F.CCCC(C)CC(C)COC
InChIInChI=1S/C24H24F3N3O3S.C10H22O/c1-12-6-7-16(22(31)28-14(3)11-13(2)24(25,26)27)18(10-12)30-23(32)20-19(33-5)9-8-17-21(20)34-15(4)29-17;1-5-6-9(2)7-10(3)8-11-4/h6-10,14H,2,11H2,1,3-5H3,(H,28,31)(H,30,32);9-10H,5-8H2,1-4H3
InChIKeyCEGBXQOHYZDCAT-UHFFFAOYSA-N
MW649.82 g/mol
LogP8.90
Rot. Bonds13

About 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

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 (PubChem CID 177139313) has the molecular formula C34H46F3N3O4S and a molecular weight of 649.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID177139313
Molecular FormulaC34H46F3N3O4S
Molecular Weight649.82 g/mol
Exact Mass649.32
IUPAC Name1-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
SMILESC=C(CC(C)NC(=O)c1ccc(C)cc1NC(=O)c1c(OC)ccc2nc(C)sc12)C(F)(F)F.CCCC(C)CC(C)COC
InChIInChI=1S/C24H24F3N3O3S.C10H22O/c1-12-6-7-16(22(31)28-14(3)11-13(2)24(25,26)27)18(10-12)30-23(32)20-19(33-5)9-8-17-21(20)34-15(4)29-17;1-5-6-9(2)7-10(3)8-11-4/h6-10,14H,2,11H2,1,3-5H3,(H,28,31)(H,30,32);9-10H,5-8H2,1-4H3
InChIKeyCEGBXQOHYZDCAT-UHFFFAOYSA-N
XLogP8.90
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.82
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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;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
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
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
N-(1-methoxypropan-2-yl)-2,6-dimethylquinoline-4-carboxamide
CID 18160978
N-(4-aminopentan-2-yl)-2-methoxy-5-methylbenzamide
CID 113376825
5-chloro-2-methoxy-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 670791
N-[(2S)-butan-2-yl]-5-chloro-2-methoxybenzamide
CID 848311

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC(C)NC(=O)c1ccc(C)cc1NC(=O)c1c(OC)ccc2nc(C)sc12)C(F)(F)F.CCCC(C)CC(C)COC.
What is the InChIKey of 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?
The InChIKey is CEGBXQOHYZDCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3S.C10H22O/c1-12-6-7-16(22(31)28-14(3)11-13(2)24(25,26)27)18(10-12)30-23(32)20-19(33-5)9-8-17-21(20)34-15(4)29-17;1-5-6-9(2)7-10(3)8-11-4/h6-10,14H,2,11H2,1,3-5H3,(H,28,31)(H,30,32);9-10H,5-8H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 649.82 g/mol, XLogP of 8.90, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177139313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).