acetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine

C37H57FN4O2S — CID 163391009

IUPACacetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine
SMILESC#C.C/C=C(\C=C/CCCC)NC.CC.CC.CC/C=C/C(C(=O)Nc1nnc(C)s1)=C(\C=C(C)C)c1c(F)cccc1OC
InChIInChI=1S/C21H24FN3O2S.C10H19N.2C2H6.C2H2/c1-6-7-9-15(20(26)23-21-25-24-14(4)28-21)16(12-13(2)3)19-17(22)10-8-11-18(19)27-5;1-4-6-7-8-9-10(5-2)11-3;3*1-2/h7-12H,6H2,1-5H3,(H,23,25,26);5,8-9,11H,4,6-7H2,1-3H3;2*1-2H3;1-2H/b9-7+,16-15-;9-8-,10-5+;;;
InChIKeyZLPDYJFURBKTCI-XAUBNAAKSA-N
MW640.95 g/mol
LogP10.48
Rot. Bonds12

About acetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine

acetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine (PubChem CID 163391009) has the molecular formula C37H57FN4O2S and a molecular weight of 640.95 g/mol. Its IUPAC name is acetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine.

Molecular Properties

Compound Nameacetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine
PubChem CID163391009
Molecular FormulaC37H57FN4O2S
Molecular Weight640.95 g/mol
Exact Mass640.42
IUPAC Nameacetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine
SMILESC#C.C/C=C(\C=C/CCCC)NC.CC.CC.CC/C=C/C(C(=O)Nc1nnc(C)s1)=C(\C=C(C)C)c1c(F)cccc1OC
InChIInChI=1S/C21H24FN3O2S.C10H19N.2C2H6.C2H2/c1-6-7-9-15(20(26)23-21-25-24-14(4)28-21)16(12-13(2)3)19-17(22)10-8-11-18(19)27-5;1-4-6-7-8-9-10(5-2)11-3;3*1-2/h7-12H,6H2,1-5H3,(H,23,25,26);5,8-9,11H,4,6-7H2,1-3H3;2*1-2H3;1-2H/b9-7+,16-15-;9-8-,10-5+;;;
InChIKeyZLPDYJFURBKTCI-XAUBNAAKSA-N
XLogP10.48
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.95
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E,6Z)-4-fluoro-5-methoxy-N-[5-[(3Z,5Z)-5-methyl-2-propan-2-ylidenehepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenamide
CID 163390825
2-fluoro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319851
2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833036
3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 73423411
(E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16604814
(2Z,4E,6Z)-2-[(E)-but-1-enyl]-4-fluoro-N-[5-[(3Z,5E)-5-(1-hydroxycyclopropyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-3-(2-methylprop-1-enyl)nona-2,4,6,8-tetraenamide
CID 163390784
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6467886
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide
CID 40535473
(E,2E)-4-amino-2-(aminomethylidene)-N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(2-hydroxypropan-2-yl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-3-(2-fluoro-6-methoxyphenyl)but-3-enamide
CID 167102600
2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43869033
2,6-dimethoxy-N-[5-(2-methylheptan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 13234327
2,6-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17320202

Frequently Asked Questions

What is the IUPAC name of acetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine?
The IUPAC name of acetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine (CID 163391009) is acetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine.
What is the SMILES notation for acetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine?
The canonical SMILES for acetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine is C#C.C/C=C(\C=C/CCCC)NC.CC.CC.CC/C=C/C(C(=O)Nc1nnc(C)s1)=C(\C=C(C)C)c1c(F)cccc1OC.
What is the InChIKey of acetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine?
The InChIKey is ZLPDYJFURBKTCI-XAUBNAAKSA-N. The full InChI is InChI=1S/C21H24FN3O2S.C10H19N.2C2H6.C2H2/c1-6-7-9-15(20(26)23-21-25-24-14(4)28-21)16(12-13(2)3)19-17(22)10-8-11-18(19)27-5;1-4-6-7-8-9-10(5-2)11-3;3*1-2/h7-12H,6H2,1-5H3,(H,23,25,26);5,8-9,11H,4,6-7H2,1-3H3;2*1-2H3;1-2H/b9-7+,16-15-;9-8-,10-5+;;;.
What are the key properties of acetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine?
acetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine has a molecular weight of 640.95 g/mol, XLogP of 10.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2Z)-2-[(E)-but-1-enyl]-3-(2-fluoro-6-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide;ethane;(2E,4Z)-N-methylnona-2,4-dien-3-amine is sourced from PubChem (CID 163391009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).