N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C23H34N4O4S — CID 42926849

IUPACN-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCCCC1C2NC(=O)NC2CS1(=O)=O
InChIInChI=1S/C23H34N4O4S/c1-26(15-17-9-11-18(12-10-17)27-13-5-2-6-14-27)21(28)8-4-3-7-20-22-19(16-32(20,30)31)24-23(29)25-22/h9-12,19-20,22H,2-8,13-16H2,1H3,(H2,24,25,29)
InChIKeyLTZURHXIERGGEE-UHFFFAOYSA-N
MW462.62 g/mol
LogP2.04
Rot. Bonds8

About N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 42926849) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID42926849
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC NameN-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCCCC1C2NC(=O)NC2CS1(=O)=O
InChIInChI=1S/C23H34N4O4S/c1-26(15-17-9-11-18(12-10-17)27-13-5-2-6-14-27)21(28)8-4-3-7-20-22-19(16-32(20,30)31)24-23(29)25-22/h9-12,19-20,22H,2-8,13-16H2,1H3,(H2,24,25,29)
InChIKeyLTZURHXIERGGEE-UHFFFAOYSA-N
XLogP2.04
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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Related Compounds

6-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]hexanamide
CID 39490122
3-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231414
N-methyl-3-oxo-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 18072731
3-cyclopentylsulfonyl-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 47040746
N-methyl-2-(methylamino)-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 61254195
3-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 24552041
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 124787221
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 110195327
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 87015631
N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 137294296
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 24551967
N-methyl-2-(4-nitrophenyl)-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 34470185

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The IUPAC name of N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 42926849) is N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.
What is the SMILES notation for N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The canonical SMILES for N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCCCC1C2NC(=O)NC2CS1(=O)=O.
What is the InChIKey of N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is LTZURHXIERGGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-26(15-17-9-11-18(12-10-17)27-13-5-2-6-14-27)21(28)8-4-3-7-20-22-19(16-32(20,30)31)24-23(29)25-22/h9-12,19-20,22H,2-8,13-16H2,1H3,(H2,24,25,29).
What are the key properties of N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 462.62 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 42926849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).