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

C18H21N5O2S2 — CID 71753569

IUPAC5-[(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
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C18H21N5O2S2/c24-15(22-18-21-12(9-27-18)11-4-3-7-19-8-11)6-2-1-5-14-16-13(10-26-14)20-17(25)23-16/h3-4,7-9,13-14,16H,1-2,5-6,10H2,(H2,20,23,25)(H,21,22,24)/t13-,14-,16-/m0/s1
InChIKeyARPOIBVDIYNDPF-DZKIICNBSA-N
MW403.53 g/mol
LogP2.87
Rot. Bonds7

About 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

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 (PubChem CID 71753569) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID71753569
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Name5-[(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
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C18H21N5O2S2/c24-15(22-18-21-12(9-27-18)11-4-3-7-19-8-11)6-2-1-5-14-16-13(10-26-14)20-17(25)23-16/h3-4,7-9,13-14,16H,1-2,5-6,10H2,(H2,20,23,25)(H,21,22,24)/t13-,14-,16-/m0/s1
InChIKeyARPOIBVDIYNDPF-DZKIICNBSA-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'}

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Related Compounds

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
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-(pyridin-3-ylmethyl)pentanamide
CID 95179759
4-amino-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide
CID 110460819
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]phenyl]arsonous acid
CID 139025555
4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 171317977
3-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
CID 4801066
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid
CID 119219530
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
4-[(2S)-4-oxo-2-propan-2-yl-1,2-dihydroquinazolin-3-yl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide
CID 95859203

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 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?
The InChIKey is ARPOIBVDIYNDPF-DZKIICNBSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c24-15(22-18-21-12(9-27-18)11-4-3-7-19-8-11)6-2-1-5-14-16-13(10-26-14)20-17(25)23-16/h3-4,7-9,13-14,16H,1-2,5-6,10H2,(H2,20,23,25)(H,21,22,24)/t13-,14-,16-/m0/s1.
What are the key properties of 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?
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 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,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 is sourced from PubChem (CID 71753569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).