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

C16H22N4O2S2 — CID 95397490

IUPAC5-[(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
SMILESO=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)Nc1nc2c(s1)CCC2
InChIInChI=1S/C16H22N4O2S2/c21-13(19-16-18-9-4-3-6-11(9)24-16)7-2-1-5-12-14-10(8-23-12)17-15(22)20-14/h10,12,14H,1-8H2,(H2,17,20,22)(H,18,19,21)/t10-,12+,14-/m1/s1
InChIKeyHRSZTWCKLCABTG-SCDSUCTJSA-N
MW366.51 g/mol
LogP2.30
Rot. Bonds6

About 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

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 (PubChem CID 95397490) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID95397490
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name5-[(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
SMILESO=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)Nc1nc2c(s1)CCC2
InChIInChI=1S/C16H22N4O2S2/c21-13(19-16-18-9-4-3-6-11(9)24-16)7-2-1-5-12-14-10(8-23-12)17-15(22)20-14/h10,12,14H,1-8H2,(H2,17,20,22)(H,18,19,21)/t10-,12+,14-/m1/s1
InChIKeyHRSZTWCKLCABTG-SCDSUCTJSA-N
XLogP2.30
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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-methyl-1,3-thiazol-2-yl)pentanamide
CID 52716207
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
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-(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
[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
CID 139025555
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)pentanamide
CID 33039661
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)pentanoyloxidanium
CID 59079188
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 95397007
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)Nc1nc2c(s1)CCC2.
What is the InChIKey of 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?
The InChIKey is HRSZTWCKLCABTG-SCDSUCTJSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c21-13(19-16-18-9-4-3-6-11(9)24-16)7-2-1-5-12-14-10(8-23-12)17-15(22)20-14/h10,12,14H,1-8H2,(H2,17,20,22)(H,18,19,21)/t10-,12+,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 366.51 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95397490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).