2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen

C32H36F3N7O5S — CID 177160133

IUPAC2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen
SMILESCCc1c(N2CCN(C(=O)c3c(OC)ccc4ncoc34)CC2CC)c(=O)c2nc(N(C)C)sc2n1CC(=O)NC1=C=C(C(F)(F)F)C1.[H][H]
InChIInChI=1S/C32H34F3N7O5S.H2/c1-6-19-14-40(29(45)24-22(46-5)9-8-20-28(24)47-16-36-20)10-11-41(19)26-21(7-2)42(30-25(27(26)44)38-31(48-30)39(3)4)15-23(43)37-18-12-17(13-18)32(33,34)35;/h8-9,16,19H,6-7,10-12,14-15H2,1-5H3,(H,37,43);1H
InChIKeyAHCWSYDPERGRRY-UHFFFAOYSA-N
MW687.75 g/mol
LogP4.71
Rot. Bonds9

About 2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen

2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen (PubChem CID 177160133) has the molecular formula C32H36F3N7O5S and a molecular weight of 687.75 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen.

Molecular Properties

Compound Name2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen
PubChem CID177160133
Molecular FormulaC32H36F3N7O5S
Molecular Weight687.75 g/mol
Exact Mass687.25
IUPAC Name2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen
SMILESCCc1c(N2CCN(C(=O)c3c(OC)ccc4ncoc34)CC2CC)c(=O)c2nc(N(C)C)sc2n1CC(=O)NC1=C=C(C(F)(F)F)C1.[H][H]
InChIInChI=1S/C32H34F3N7O5S.H2/c1-6-19-14-40(29(45)24-22(46-5)9-8-20-28(24)47-16-36-20)10-11-41(19)26-21(7-2)42(30-25(27(26)44)38-31(48-30)39(3)4)15-23(43)37-18-12-17(13-18)32(33,34)35;/h8-9,16,19H,6-7,10-12,14-15H2,1-5H3,(H,37,43);1H
InChIKeyAHCWSYDPERGRRY-UHFFFAOYSA-N
XLogP4.71
TPSA126.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.75
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen with MolForge

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Related Compounds

N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-benzoxazole-7-carboxamide
CID 46175537
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 117816058
5-Fluoro-2-(2-methylpiperazin-1-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 121331230
2-(3,9-Diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 142395674
4-[[2-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol
CID 142395687
Tert-butyl 3-[4-(difluoromethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395694
2-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 142395710
Tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395714
Ethyl 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
CID 142395719
1-[[2-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-4-yl]oxy]-1,1-difluoro-2-methylpropan-2-ol
CID 142395755
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoro-N-(2-hydroxyethyl)acetamide
CID 142395764
Tert-butyl 3-[4-(1,1-difluoro-2-oxopropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395768

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen?
The IUPAC name of 2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen (CID 177160133) is 2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen.
What is the SMILES notation for 2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen?
The canonical SMILES for 2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen is CCc1c(N2CCN(C(=O)c3c(OC)ccc4ncoc34)CC2CC)c(=O)c2nc(N(C)C)sc2n1CC(=O)NC1=C=C(C(F)(F)F)C1.[H][H].
What is the InChIKey of 2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen?
The InChIKey is AHCWSYDPERGRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O5S.H2/c1-6-19-14-40(29(45)24-22(46-5)9-8-20-28(24)47-16-36-20)10-11-41(19)26-21(7-2)42(30-25(27(26)44)38-31(48-30)39(3)4)15-23(43)37-18-12-17(13-18)32(33,34)35;/h8-9,16,19H,6-7,10-12,14-15H2,1-5H3,(H,37,43);1H.
What are the key properties of 2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen?
2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen has a molecular weight of 687.75 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-5-ethyl-6-[2-ethyl-4-(6-methoxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]acetamide;molecular hydrogen is sourced from PubChem (CID 177160133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).