1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide

C21H32N4O4S — CID 169211052

IUPAC1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide
SMILESCCCCC(=O)N(C)CCN(C)C(=O)c1ccc(O)cc1.O=C1NC2CSCC2N1
InChIInChI=1S/C16H24N2O3.C5H8N2OS/c1-4-5-6-15(20)17(2)11-12-18(3)16(21)13-7-9-14(19)10-8-13;8-5-6-3-1-9-2-4(3)7-5/h7-10,19H,4-6,11-12H2,1-3H3;3-4H,1-2H2,(H2,6,7,8)
InChIKeyZJOCONOLRJVETN-UHFFFAOYSA-N
MW436.58 g/mol
LogP1.90
Rot. Bonds7

About 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide

1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide (PubChem CID 169211052) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide
PubChem CID169211052
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide
SMILESCCCCC(=O)N(C)CCN(C)C(=O)c1ccc(O)cc1.O=C1NC2CSCC2N1
InChIInChI=1S/C16H24N2O3.C5H8N2OS/c1-4-5-6-15(20)17(2)11-12-18(3)16(21)13-7-9-14(19)10-8-13;8-5-6-3-1-9-2-4(3)7-5/h7-10,19H,4-6,11-12H2,1-3H3;3-4H,1-2H2,(H2,6,7,8)
InChIKeyZJOCONOLRJVETN-UHFFFAOYSA-N
XLogP1.90
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide?
The IUPAC name of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide (CID 169211052) is 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide.
What is the SMILES notation for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide?
The canonical SMILES for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide is CCCCC(=O)N(C)CCN(C)C(=O)c1ccc(O)cc1.O=C1NC2CSCC2N1.
What is the InChIKey of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide?
The InChIKey is ZJOCONOLRJVETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C5H8N2OS/c1-4-5-6-15(20)17(2)11-12-18(3)16(21)13-7-9-14(19)10-8-13;8-5-6-3-1-9-2-4(3)7-5/h7-10,19H,4-6,11-12H2,1-3H3;3-4H,1-2H2,(H2,6,7,8).
What are the key properties of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide?
1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide has a molecular weight of 436.58 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide is sourced from PubChem (CID 169211052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).