N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C22H37N3O3S — CID 123273959

IUPACN-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESC#CCCC(C)(C)OCCC(C)(C)NC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C22H37N3O3S/c1-6-7-12-22(4,5)28-14-13-21(2,3)25-18(26)11-9-8-10-17-19-16(15-29-17)23-20(27)24-19/h1,16-17,19H,7-15H2,2-5H3,(H,25,26)(H2,23,24,27)
InChIKeyVWJSLLLKUHLDHB-UHFFFAOYSA-N
MW423.62 g/mol
LogP3.21
Rot. Bonds12

About N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 123273959) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID123273959
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC NameN-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESC#CCCC(C)(C)OCCC(C)(C)NC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C22H37N3O3S/c1-6-7-12-22(4,5)28-14-13-21(2,3)25-18(26)11-9-8-10-17-19-16(15-29-17)23-20(27)24-19/h1,16-17,19H,7-15H2,2-5H3,(H,25,26)(H2,23,24,27)
InChIKeyVWJSLLLKUHLDHB-UHFFFAOYSA-N
XLogP3.21
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 53.21
H-Bond Donors ≤ 53
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-tert-butylpentanamide
CID 47337564
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(2,4,4-trimethyl-5-oxohexan-2-yl)pentanamide
CID 91471777
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide
CID 167138117
(3aS,4S,6aR)-4-hept-6-ynyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 70682298
tert-butyl N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]carbamate
CID 45038395
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1-amino-2,3-dimethylbutan-2-yl)pentanamide
CID 119607603
N-[1-[[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutyl]amino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide
CID 154952814
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-methyl-4-[4-(methylamino)butan-2-yloxy]butan-2-yl]oxyethyl]pentanamide
CID 156791282
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-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 170900761
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-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 170911402
tert-butyl 6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoate
CID 158605835

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The IUPAC name of N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 123273959) is N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.
What is the SMILES notation for N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The canonical SMILES for N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is C#CCCC(C)(C)OCCC(C)(C)NC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is VWJSLLLKUHLDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-6-7-12-22(4,5)28-14-13-21(2,3)25-18(26)11-9-8-10-17-19-16(15-29-17)23-20(27)24-19/h1,16-17,19H,7-15H2,2-5H3,(H,25,26)(H2,23,24,27).
What are the key properties of N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 423.62 g/mol, XLogP of 3.21, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 123273959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).