ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide

C37H51F3N6O3S — CID 143269672

IUPACethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide
SMILESC#CC/C(C)=C(\C)NC=O.C=C(C)NC(=O)c1cccc(C(F)(F)F)c1.CC.CC.Cc1cnc(Nc2ccc(CN3CCOCC3)cn2)s1
InChIInChI=1S/C14H18N4OS.C11H10F3NO.C8H11NO.2C2H6/c1-11-8-16-14(20-11)17-13-3-2-12(9-15-13)10-18-4-6-19-7-5-18;1-7(2)15-10(16)8-4-3-5-9(6-8)11(12,13)14;1-4-5-7(2)8(3)9-6-10;2*1-2/h2-3,8-9H,4-7,10H2,1H3,(H,15,16,17);3-6H,1H2,2H3,(H,15,16);1,6H,5H2,2-3H3,(H,9,10);2*1-2H3/b;;8-7+;;
InChIKeyNEUAQIXNJZPTOO-YSODZBEXSA-N
MW716.91 g/mol
LogP8.49
Rot. Bonds9

About ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide

ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide (PubChem CID 143269672) has the molecular formula C37H51F3N6O3S and a molecular weight of 716.91 g/mol. Its IUPAC name is ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Nameethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide
PubChem CID143269672
Molecular FormulaC37H51F3N6O3S
Molecular Weight716.91 g/mol
Exact Mass716.37
IUPAC Nameethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide
SMILESC#CC/C(C)=C(\C)NC=O.C=C(C)NC(=O)c1cccc(C(F)(F)F)c1.CC.CC.Cc1cnc(Nc2ccc(CN3CCOCC3)cn2)s1
InChIInChI=1S/C14H18N4OS.C11H10F3NO.C8H11NO.2C2H6/c1-11-8-16-14(20-11)17-13-3-2-12(9-15-13)10-18-4-6-19-7-5-18;1-7(2)15-10(16)8-4-3-5-9(6-8)11(12,13)14;1-4-5-7(2)8(3)9-6-10;2*1-2/h2-3,8-9H,4-7,10H2,1H3,(H,15,16,17);3-6H,1H2,2H3,(H,15,16);1,6H,5H2,2-3H3,(H,9,10);2*1-2H3/b;;8-7+;;
InChIKeyNEUAQIXNJZPTOO-YSODZBEXSA-N
XLogP8.49
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-(2-Aminoethyl)-5-(2-{[4-(Morpholin-4-Yl)pyridin-2-Yl]amino}-1,3-Thiazol-5-Yl)pyridine-3-Carboxamide
CID 15980109
N-[2-(methylamino)ethyl]-5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980347
N-(2-aminoethyl)-5-[2-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980349
2,4-difluoro-N-methyl-5-((2-(pyridin-2-ylamino)thiazol-5-ylmethyl)amino)benzamide
CID 9799758
4-fluoro-N-methyl-3-((2-(pyridin-2-ylamino)thiazol-5-ylmethyl)amino)benzamide
CID 11595595
N-cyclopropyl-4-fluoro-3-(2-(2-(pyridin-2-ylamino)thiazol-5-yl)ethyl)benzamide
CID 11696630
5-{2-[(4-Morpholin-4-ylpyridin-2-yl)amino]-1,3-thiazol-5-yl}nicotinamide
CID 15979630
N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]benzamide
CID 15980106
5-{2-[(4-morpholin-4-ylpyridin-2-yl)amino]-1,3-thiazol-5-yl}-N-(2,2,2-trifluoroethyl)nicotinamide
CID 15980107
N-methyl-5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980108
N-(3-aminopropyl)-5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980231
4-fluoro-N-(2-morpholinoethyl)-3-((2-(pyridin-2-ylamino)thiazol-5-ylmethyl)amino)benzamide
CID 22019143

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide (CID 143269672) is ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide is C#CC/C(C)=C(\C)NC=O.C=C(C)NC(=O)c1cccc(C(F)(F)F)c1.CC.CC.Cc1cnc(Nc2ccc(CN3CCOCC3)cn2)s1.
What is the InChIKey of ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide?
The InChIKey is NEUAQIXNJZPTOO-YSODZBEXSA-N. The full InChI is InChI=1S/C14H18N4OS.C11H10F3NO.C8H11NO.2C2H6/c1-11-8-16-14(20-11)17-13-3-2-12(9-15-13)10-18-4-6-19-7-5-18;1-7(2)15-10(16)8-4-3-5-9(6-8)11(12,13)14;1-4-5-7(2)8(3)9-6-10;2*1-2/h2-3,8-9H,4-7,10H2,1H3,(H,15,16,17);3-6H,1H2,2H3,(H,15,16);1,6H,5H2,2-3H3,(H,9,10);2*1-2H3/b;;8-7+;;.
What are the key properties of ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide?
ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide has a molecular weight of 716.91 g/mol, XLogP of 8.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(E)-3-methylhex-2-en-5-yn-2-yl]formamide;5-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-thiazol-2-amine;N-prop-1-en-2-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143269672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).