acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane

C34H46N6O4S — CID 170636017

IUPACacetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane
SMILESC#C.C/C=C(\C1=C(C)OCCO1)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCN3CC4CCC3CC4)cnc2C)s1.CC
InChIInChI=1S/C30H38N6O4S.C2H6.C2H2/c1-4-23(27-19(3)39-11-12-40-27)26-16-34-30(41-26)24(14-31)29(38)35-25-13-21(15-33-18(25)2)28(37)32-9-10-36-17-20-5-7-22(36)8-6-20;2*1-2/h4,13-16,20,22H,5-12,17,31H2,1-3H3,(H,32,37)(H,35,38);1-2H3;1-2H/b23-4-,24-14-;;
InChIKeyWKSMLIYMBNMSRR-FFKRJYTISA-N
MW634.85 g/mol
LogP5.35
Rot. Bonds9

About acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane

acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane (PubChem CID 170636017) has the molecular formula C34H46N6O4S and a molecular weight of 634.85 g/mol. Its IUPAC name is acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane.

Molecular Properties

Compound Nameacetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane
PubChem CID170636017
Molecular FormulaC34H46N6O4S
Molecular Weight634.85 g/mol
Exact Mass634.33
IUPAC Nameacetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane
SMILESC#C.C/C=C(\C1=C(C)OCCO1)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCN3CC4CCC3CC4)cnc2C)s1.CC
InChIInChI=1S/C30H38N6O4S.C2H6.C2H2/c1-4-23(27-19(3)39-11-12-40-27)26-16-34-30(41-26)24(14-31)29(38)35-25-13-21(15-33-18(25)2)28(37)32-9-10-36-17-20-5-7-22(36)8-6-20;2*1-2/h4,13-16,20,22H,5-12,17,31H2,1-3H3,(H,32,37)(H,35,38);1-2H3;1-2H/b23-4-,24-14-;;
InChIKeyWKSMLIYMBNMSRR-FFKRJYTISA-N
XLogP5.35
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.85
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane?
The IUPAC name of acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane (CID 170636017) is acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane.
What is the SMILES notation for acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane?
The canonical SMILES for acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane is C#C.C/C=C(\C1=C(C)OCCO1)c1cnc(/C(=C\N)C(=O)Nc2cc(C(=O)NCCN3CC4CCC3CC4)cnc2C)s1.CC.
What is the InChIKey of acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane?
The InChIKey is WKSMLIYMBNMSRR-FFKRJYTISA-N. The full InChI is InChI=1S/C30H38N6O4S.C2H6.C2H2/c1-4-23(27-19(3)39-11-12-40-27)26-16-34-30(41-26)24(14-31)29(38)35-25-13-21(15-33-18(25)2)28(37)32-9-10-36-17-20-5-7-22(36)8-6-20;2*1-2/h4,13-16,20,22H,5-12,17,31H2,1-3H3,(H,32,37)(H,35,38);1-2H3;1-2H/b23-4-,24-14-;;.
What are the key properties of acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane?
acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane has a molecular weight of 634.85 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-[[(Z)-3-amino-2-[5-[(E)-1-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)prop-1-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methylpyridine-3-carboxamide;ethane is sourced from PubChem (CID 170636017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).