N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C16H22N4O3S — CID 88893150

IUPACN-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESO=Cc1cc(CNC(=O)CCCCC2SCC3NC(=O)NC32)c[nH]1
InChIInChI=1S/C16H22N4O3S/c21-8-11-5-10(6-17-11)7-18-14(22)4-2-1-3-13-15-12(9-24-13)19-16(23)20-15/h5-6,8,12-13,15,17H,1-4,7,9H2,(H,18,22)(H2,19,20,23)
InChIKeyWFKHGLKGMUBMON-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.17
Rot. Bonds8

About N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 88893150) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID88893150
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESO=Cc1cc(CNC(=O)CCCCC2SCC3NC(=O)NC32)c[nH]1
InChIInChI=1S/C16H22N4O3S/c21-8-11-5-10(6-17-11)7-18-14(22)4-2-1-3-13-15-12(9-24-13)19-16(23)20-15/h5-6,8,12-13,15,17H,1-4,7,9H2,(H,18,22)(H2,19,20,23)
InChIKeyWFKHGLKGMUBMON-UHFFFAOYSA-N
XLogP1.17
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(pyridin-3-ylmethyl)pentanamide
CID 95179759
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide
CID 146673099
N-[2-[2-[2-[2-[3-[[4-(hydroxymethyl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 89115448
6-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-sulfanylhexanamide
CID 146568429
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-(dimethylaminodiazenyl)phenyl]methyl]pentanamide
CID 10431351
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 91886230
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 124786589
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 51340998
N-(3-hydrazinylpropyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 123461079

Frequently Asked Questions

What is the IUPAC name of N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The IUPAC name of N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 88893150) is N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.
What is the SMILES notation for N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The canonical SMILES for N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is O=Cc1cc(CNC(=O)CCCCC2SCC3NC(=O)NC32)c[nH]1.
What is the InChIKey of N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is WFKHGLKGMUBMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c21-8-11-5-10(6-17-11)7-18-14(22)4-2-1-3-13-15-12(9-24-13)19-16(23)20-15/h5-6,8,12-13,15,17H,1-4,7,9H2,(H,18,22)(H2,19,20,23).
What are the key properties of N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 350.44 g/mol, XLogP of 1.17, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-formyl-1H-pyrrol-3-yl)methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 88893150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).