N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C41H56N10O5S — CID 71679750

IUPACN-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESCC(=O)N(C)CCN(C)c1cncc(Oc2ccc(-c3ccc(N4CCN(C(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC65)CC4)nc3)cc2)n1
InChIInChI=1S/C41H56N10O5S/c1-29(52)48(2)19-20-49(3)36-26-42-27-38(46-36)56-32-15-12-30(13-16-32)31-14-17-35(44-25-31)50-21-23-51(24-22-50)39(54)11-5-4-8-18-43-37(53)10-7-6-9-34-40-33(28-57-34)45-41(55)47-40/h12-17,25-27,33-34,40H,4-11,18-24,28H2,1-3H3,(H,43,53)(H2,45,47,55)
InChIKeyNEXZKVAHWITLTI-UHFFFAOYSA-N
MW801.03 g/mol
LogP4.30
Rot. Bonds19

About N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 71679750) has the molecular formula C41H56N10O5S and a molecular weight of 801.03 g/mol. Its IUPAC name is N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID71679750
Molecular FormulaC41H56N10O5S
Molecular Weight801.03 g/mol
Exact Mass800.42
IUPAC NameN-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESCC(=O)N(C)CCN(C)c1cncc(Oc2ccc(-c3ccc(N4CCN(C(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC65)CC4)nc3)cc2)n1
InChIInChI=1S/C41H56N10O5S/c1-29(52)48(2)19-20-49(3)36-26-42-27-38(46-36)56-32-15-12-30(13-16-32)31-14-17-35(44-25-31)50-21-23-51(24-22-50)39(54)11-5-4-8-18-43-37(53)10-7-6-9-34-40-33(28-57-34)45-41(55)47-40/h12-17,25-27,33-34,40H,4-11,18-24,28H2,1-3H3,(H,43,53)(H2,45,47,55)
InChIKeyNEXZKVAHWITLTI-UHFFFAOYSA-N
XLogP4.30
TPSA165.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.03
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide with MolForge

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Related Compounds

N-[5-(4-methylphenoxy)pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58913176
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-yl]-6-oxohexyl]pentanamide
CID 171038208
N-[3-(dimethylamino)propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 126553030
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]pentanamide
CID 44599052
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
4-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 42924009
N-(12,12-dihydroxy-6-oxododecyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 54290269
N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
CID 130178766

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The IUPAC name of N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 71679750) is N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.
What is the SMILES notation for N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The canonical SMILES for N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is CC(=O)N(C)CCN(C)c1cncc(Oc2ccc(-c3ccc(N4CCN(C(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC65)CC4)nc3)cc2)n1.
What is the InChIKey of N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is NEXZKVAHWITLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N10O5S/c1-29(52)48(2)19-20-49(3)36-26-42-27-38(46-36)56-32-15-12-30(13-16-32)31-14-17-35(44-25-31)50-21-23-51(24-22-50)39(54)11-5-4-8-18-43-37(53)10-7-6-9-34-40-33(28-57-34)45-41(55)47-40/h12-17,25-27,33-34,40H,4-11,18-24,28H2,1-3H3,(H,43,53)(H2,45,47,55).
What are the key properties of N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 801.03 g/mol, XLogP of 4.30, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 71679750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).