4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide

C19H28N4O2S — CID 155244189

IUPAC4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide
SMILESCC(C)(C)Nc1cccc(NC(=O)CCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)c1
InChIInChI=1S/C19H28N4O2S/c1-19(2,3)23-13-7-4-6-12(10-13)20-16(24)9-5-8-15-17-14(11-26-15)21-18(25)22-17/h4,6-7,10,14-15,17,23H,5,8-9,11H2,1-3H3,(H,20,24)(H2,21,22,25)/t14-,15-,17-/m1/s1
InChIKeyCENOMISPMKDNBC-BFYDXBDKSA-N
MW376.53 g/mol
LogP3.17
Rot. Bonds6

About 4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide

4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide (PubChem CID 155244189) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide.

Molecular Properties

Compound Name4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide
PubChem CID155244189
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide
SMILESCC(C)(C)Nc1cccc(NC(=O)CCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)c1
InChIInChI=1S/C19H28N4O2S/c1-19(2,3)23-13-7-4-6-12(10-13)20-16(24)9-5-8-15-17-14(11-26-15)21-18(25)22-17/h4,6-7,10,14-15,17,23H,5,8-9,11H2,1-3H3,(H,20,24)(H2,21,22,25)/t14-,15-,17-/m1/s1
InChIKeyCENOMISPMKDNBC-BFYDXBDKSA-N
XLogP3.17
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide with MolForge

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Related Compounds

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
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-aminophenyl)pentanamide
CID 139783405
[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
CID 139025555
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-[(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
N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4639687
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1H-indol-5-yl)pentanamide
CID 124505750
ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 52905088
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-(1-aminoethyl)phenyl]pentanamide
CID 165340874
4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propylbutanamide
CID 59504913
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide?
The IUPAC name of 4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide (CID 155244189) is 4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide.
What is the SMILES notation for 4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide?
The canonical SMILES for 4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide is CC(C)(C)Nc1cccc(NC(=O)CCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)c1.
What is the InChIKey of 4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide?
The InChIKey is CENOMISPMKDNBC-BFYDXBDKSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-19(2,3)23-13-7-4-6-12(10-13)20-16(24)9-5-8-15-17-14(11-26-15)21-18(25)22-17/h4,6-7,10,14-15,17,23H,5,8-9,11H2,1-3H3,(H,20,24)(H2,21,22,25)/t14-,15-,17-/m1/s1.
What are the key properties of 4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide?
4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide has a molecular weight of 376.53 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide is sourced from PubChem (CID 155244189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).