N-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide

C34H49N3O2S — CID 142987494

IUPACN-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide
SMILESC=C/C=C(\C=C/C)c1ccc([C@H](C)N2CCN(C(CC)CCN(C)C(=O)c3sccc3OCCC)C[C@H]2C)cc1
InChIInChI=1S/C34H49N3O2S/c1-8-12-29(13-9-2)30-16-14-28(15-17-30)27(6)37-22-21-36(25-26(37)5)31(11-4)18-20-35(7)34(38)33-32(19-24-40-33)39-23-10-3/h8-9,12-17,19,24,26-27,31H,1,10-11,18,20-23,25H2,2-7H3/b13-9-,29-12+/t26-,27+,31?/m1/s1
InChIKeyMCZKLSZJMGCRQB-LTJARKFPSA-N
MW563.85 g/mol
LogP7.69
Rot. Bonds14

About N-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide

N-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide (PubChem CID 142987494) has the molecular formula C34H49N3O2S and a molecular weight of 563.85 g/mol. Its IUPAC name is N-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide
PubChem CID142987494
Molecular FormulaC34H49N3O2S
Molecular Weight563.85 g/mol
Exact Mass563.35
IUPAC NameN-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide
SMILESC=C/C=C(\C=C/C)c1ccc([C@H](C)N2CCN(C(CC)CCN(C)C(=O)c3sccc3OCCC)C[C@H]2C)cc1
InChIInChI=1S/C34H49N3O2S/c1-8-12-29(13-9-2)30-16-14-28(15-17-30)27(6)37-22-21-36(25-26(37)5)31(11-4)18-20-35(7)34(38)33-32(19-24-40-33)39-23-10-3/h8-9,12-17,19,24,26-27,31H,1,10-11,18,20-23,25H2,2-7H3/b13-9-,29-12+/t26-,27+,31?/m1/s1
InChIKeyMCZKLSZJMGCRQB-LTJARKFPSA-N
XLogP7.69
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.85
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide?
The IUPAC name of N-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide (CID 142987494) is N-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide?
The canonical SMILES for N-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide is C=C/C=C(\C=C/C)c1ccc([C@H](C)N2CCN(C(CC)CCN(C)C(=O)c3sccc3OCCC)C[C@H]2C)cc1.
What is the InChIKey of N-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide?
The InChIKey is MCZKLSZJMGCRQB-LTJARKFPSA-N. The full InChI is InChI=1S/C34H49N3O2S/c1-8-12-29(13-9-2)30-16-14-28(15-17-30)27(6)37-22-21-36(25-26(37)5)31(11-4)18-20-35(7)34(38)33-32(19-24-40-33)39-23-10-3/h8-9,12-17,19,24,26-27,31H,1,10-11,18,20-23,25H2,2-7H3/b13-9-,29-12+/t26-,27+,31?/m1/s1.
What are the key properties of N-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide?
N-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide has a molecular weight of 563.85 g/mol, XLogP of 7.69, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]pentyl]-N-methyl-3-propoxythiophene-2-carboxamide is sourced from PubChem (CID 142987494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).