N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol

C32H39F5N3O4PS — CID 177139352

IUPACN-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol
SMILESC=C(CCNC(=O)c1ccc(C(F)(F)F)cc1NC(=O)c1c(OC)ccc2nc(C)sc12)C(F)(F)P.CCCC(C)C/C(C)=C\O
InChIInChI=1S/C23H21F5N3O3PS.C9H18O/c1-11(23(27,28)35)8-9-29-20(32)14-5-4-13(22(24,25)26)10-16(14)31-21(33)18-17(34-3)7-6-15-19(18)36-12(2)30-15;1-4-5-8(2)6-9(3)7-10/h4-7,10H,1,8-9,35H2,2-3H3,(H,29,32)(H,31,33);7-8,10H,4-6H2,1-3H3/b;9-7-
InChIKeyFOSHYYNTLJYCEZ-QFWHIOIXSA-N
MW687.71 g/mol
LogP9.30
Rot. Bonds12

About N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol

N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol (PubChem CID 177139352) has the molecular formula C32H39F5N3O4PS and a molecular weight of 687.71 g/mol. Its IUPAC name is N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol.

Molecular Properties

Compound NameN-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol
PubChem CID177139352
Molecular FormulaC32H39F5N3O4PS
Molecular Weight687.71 g/mol
Exact Mass687.23
IUPAC NameN-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol
SMILESC=C(CCNC(=O)c1ccc(C(F)(F)F)cc1NC(=O)c1c(OC)ccc2nc(C)sc12)C(F)(F)P.CCCC(C)C/C(C)=C\O
InChIInChI=1S/C23H21F5N3O3PS.C9H18O/c1-11(23(27,28)35)8-9-29-20(32)14-5-4-13(22(24,25)26)10-16(14)31-21(33)18-17(34-3)7-6-15-19(18)36-12(2)30-15;1-4-5-8(2)6-9(3)7-10/h4-7,10H,1,8-9,35H2,2-3H3,(H,29,32)(H,31,33);7-8,10H,4-6H2,1-3H3/b;9-7-
InChIKeyFOSHYYNTLJYCEZ-QFWHIOIXSA-N
XLogP9.30
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.71
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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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
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
1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid
CID 177139329
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-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane
CID 177139258
N-(6-methoxy-4-methyl-3-pyridinyl)-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide
CID 177139270
1-[[2-acetamido-4-(trifluoromethyl)benzoyl]amino]butan-2-yl acetate
CID 21396636
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-methoxy-N-(2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 167264759
N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137147363
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-methylpentanamide
CID 112765286
2-butyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55684800

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol?
The IUPAC name of N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol (CID 177139352) is N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol.
What is the SMILES notation for N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol?
The canonical SMILES for N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol is C=C(CCNC(=O)c1ccc(C(F)(F)F)cc1NC(=O)c1c(OC)ccc2nc(C)sc12)C(F)(F)P.CCCC(C)C/C(C)=C\O.
What is the InChIKey of N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol?
The InChIKey is FOSHYYNTLJYCEZ-QFWHIOIXSA-N. The full InChI is InChI=1S/C23H21F5N3O3PS.C9H18O/c1-11(23(27,28)35)8-9-29-20(32)14-5-4-13(22(24,25)26)10-16(14)31-21(33)18-17(34-3)7-6-15-19(18)36-12(2)30-15;1-4-5-8(2)6-9(3)7-10/h4-7,10H,1,8-9,35H2,2-3H3,(H,29,32)(H,31,33);7-8,10H,4-6H2,1-3H3/b;9-7-.
What are the key properties of N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol?
N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol has a molecular weight of 687.71 g/mol, XLogP of 9.30, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol is sourced from PubChem (CID 177139352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).