5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide

C18H21N5O2S2 — CID 98207434

IUPAC5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide
SMILESO=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C18H21N5O2S2/c24-15(22-18-21-12(9-27-18)11-5-7-19-8-6-11)4-2-1-3-14-16-13(10-26-14)20-17(25)23-16/h5-9,13-14,16H,1-4,10H2,(H2,20,23,25)(H,21,22,24)/t13-,14+,16+/m1/s1
InChIKeyGSIDMOCOLDRVNB-YCPHGPKFSA-N
MW403.53 g/mol
LogP2.87
Rot. Bonds7

About 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide

5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide (PubChem CID 98207434) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide
PubChem CID98207434
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Name5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide
SMILESO=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C18H21N5O2S2/c24-15(22-18-21-12(9-27-18)11-5-7-19-8-6-11)4-2-1-3-14-16-13(10-26-14)20-17(25)23-16/h5-9,13-14,16H,1-4,10H2,(H2,20,23,25)(H,21,22,24)/t13-,14+,16+/m1/s1
InChIKeyGSIDMOCOLDRVNB-YCPHGPKFSA-N
XLogP2.87
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide with MolForge

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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-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide
CID 71753569
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
CID 52716207
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)pentanamide
CID 95397490
4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 171317977
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-propan-2-ylphenyl)pentanamide
CID 34362200
5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1,3-dihydroxypropan-2-yl)pentanamide
CID 146474503
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 20848890
5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-chloro-2-fluorophenyl)pentanamide
CID 100886693
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1R)-1-(4-bromophenyl)ethyl]pentanamide
CID 34400975
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(1-aminoethyl)phenyl]pentanamide
CID 165340874
tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+)
CID 173293883
N-(1-hydroxy-3-oxobutan-2-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58747045

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide?
The IUPAC name of 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide (CID 98207434) is 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide is O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)Nc1nc(-c2ccncc2)cs1.
What is the InChIKey of 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide?
The InChIKey is GSIDMOCOLDRVNB-YCPHGPKFSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c24-15(22-18-21-12(9-27-18)11-5-7-19-8-6-11)4-2-1-3-14-16-13(10-26-14)20-17(25)23-16/h5-9,13-14,16H,1-4,10H2,(H2,20,23,25)(H,21,22,24)/t13-,14+,16+/m1/s1.
What are the key properties of 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide?
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide has a molecular weight of 403.53 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)pentanamide is sourced from PubChem (CID 98207434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).