acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene

C38H59FN4O4S2 — CID 142191700

About acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene

acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene (PubChem CID 142191700) has the molecular formula C38H59FN4O4S2 and a molecular weight of 719.05 g/mol. Its IUPAC name is acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene.

Molecular Properties

• Compound Name: acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene
• PubChem CID: 142191700
• Molecular Formula: C38H59FN4O4S2
• Molecular Weight: 719.05 g/mol
• Exact Mass: 718.40
• IUPAC Name: acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene
• SMILES: C#C.C=C/C(C)=C\C(F)=C/C.CC.CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cscn1)C(=O)NCCCNCc1cccc(CC)c1
• InChI: InChI=1S/C26H40N4O4S2.C8H11F.C2H6.C2H2/c1-4-9-22(10-5-2)36(33,34)18-24(30-26(32)23-17-35-19-29-23)25(31)28-14-8-13-27-16-21-12-7-11-20(6-3)15-21;1-4-7(3)6-8(9)5-2;2*1-2/h7,11-12,15,17,19,22,24,27H,4-6,8-10,13-14,16,18H2,1-3H3,(H,28,31)(H,30,32);4-6H,1H2,2-3H3;1-2H3;1-2H/b;7-6-,8-5+;;/t24-;;;/m1.../s1
• InChIKey: QGHODDLVUPBINM-JJVLOVRNSA-N
• XLogP: 7.75
• TPSA: 117.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.05
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene?

The IUPAC name of acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene (CID 142191700) is acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene.

What is the SMILES notation for acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene?

The canonical SMILES for acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene is C#C.C=C/C(C)=C\C(F)=C/C.CC.CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cscn1)C(=O)NCCCNCc1cccc(CC)c1.

What is the InChIKey of acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene?

The InChIKey is QGHODDLVUPBINM-JJVLOVRNSA-N. The full InChI is InChI=1S/C26H40N4O4S2.C8H11F.C2H6.C2H2/c1-4-9-22(10-5-2)36(33,34)18-24(30-26(32)23-17-35-19-29-23)25(31)28-14-8-13-27-16-21-12-7-11-20(6-3)15-21;1-4-7(3)6-8(9)5-2;2*1-2/h7,11-12,15,17,19,22,24,27H,4-6,8-10,13-14,16,18H2,1-3H3,(H,28,31)(H,30,32);4-6H,1H2,2-3H3;1-2H3;1-2H/b;7-6-,8-5+;;/t24-;;;/m1.../s1.

What are the key properties of acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene?

acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene has a molecular weight of 719.05 g/mol, XLogP of 7.75, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;ethane;N-[(2S)-1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide;(3Z,5E)-5-fluoro-3-methylhepta-1,3,5-triene is sourced from PubChem (CID 142191700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).