N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C21H29N5O2S — CID 118985727

IUPACN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESCC(C)C(NC(=O)CCCCC1SCC2NC(=O)NC21)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H29N5O2S/c1-12(2)18(20-22-13-7-3-4-8-14(13)23-20)25-17(27)10-6-5-9-16-19-15(11-29-16)24-21(28)26-19/h3-4,7-8,12,15-16,18-19H,5-6,9-11H2,1-2H3,(H,22,23)(H,25,27)(H2,24,26,28)
InChIKeyRTZOVNDMYPQIPN-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.10
Rot. Bonds8

About N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 118985727) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID118985727
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESCC(C)C(NC(=O)CCCCC1SCC2NC(=O)NC21)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H29N5O2S/c1-12(2)18(20-22-13-7-3-4-8-14(13)23-20)25-17(27)10-6-5-9-16-19-15(11-29-16)24-21(28)26-19/h3-4,7-8,12,15-16,18-19H,5-6,9-11H2,1-2H3,(H,22,23)(H,25,27)(H2,24,26,28)
InChIKeyRTZOVNDMYPQIPN-UHFFFAOYSA-N
XLogP3.10
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
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
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]propanamide;dihydrochloride
CID 119854046
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)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1,3-dihydroxypropan-2-yl)pentanamide
CID 146474503
N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]acridine-9-carboxamide
CID 102352429
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-tert-butylpentanamide
CID 47337564
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid
CID 119254495
2-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 119854033
N-(1-methoxy-3-oxobutan-2-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58747035
N'-methyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanehydrazide
CID 23555860

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 118985727) is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is CC(C)C(NC(=O)CCCCC1SCC2NC(=O)NC21)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is RTZOVNDMYPQIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-12(2)18(20-22-13-7-3-4-8-14(13)23-20)25-17(27)10-6-5-9-16-19-15(11-29-16)24-21(28)26-19/h3-4,7-8,12,15-16,18-19H,5-6,9-11H2,1-2H3,(H,22,23)(H,25,27)(H2,24,26,28).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 415.56 g/mol, XLogP of 3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 118985727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).