5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide

C19H32N4O3S — CID 178169159

IUPAC5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide
SMILESC=CC(=O)NCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C19H32N4O3S/c1-2-16(24)20-11-7-3-4-8-12-21-17(25)10-6-5-9-15-18-14(13-27-15)22-19(26)23-18/h2,14-15,18H,1,3-13H2,(H,20,24)(H,21,25)(H2,22,23,26)
InChIKeyWCZBLSUJEFRNGC-UHFFFAOYSA-N
MW396.56 g/mol
LogP1.69
Rot. Bonds13

About 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide (PubChem CID 178169159) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide.

Molecular Properties

Compound Name5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide
PubChem CID178169159
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide
SMILESC=CC(=O)NCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C19H32N4O3S/c1-2-16(24)20-11-7-3-4-8-12-21-17(25)10-6-5-9-15-18-14(13-27-15)22-19(26)23-18/h2,14-15,18H,1,3-13H2,(H,20,24)(H,21,25)(H2,22,23,26)
InChIKeyWCZBLSUJEFRNGC-UHFFFAOYSA-N
XLogP1.69
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
N-[6-[[(E)-but-2-enoyl]amino]hexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 178169161
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
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-[6-(3-sulfanylpropanoylamino)hexyl]pentanamide
CID 59979135
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
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
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide
CID 167328018
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(6-sulfanyloxyhexyl)pentanamide
CID 163480338
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide?
The IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide (CID 178169159) is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide.
What is the SMILES notation for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide?
The canonical SMILES for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide is C=CC(=O)NCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide?
The InChIKey is WCZBLSUJEFRNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-2-16(24)20-11-7-3-4-8-12-21-17(25)10-6-5-9-15-18-14(13-27-15)22-19(26)23-18/h2,14-15,18H,1,3-13H2,(H,20,24)(H,21,25)(H2,22,23,26).
What are the key properties of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide?
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide has a molecular weight of 396.56 g/mol, XLogP of 1.69, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide is sourced from PubChem (CID 178169159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).