N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide

C28H40N6O2S — CID 102519707

IUPACN-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide
SMILESCc1ccnc(-c2cc(C(=O)NCCCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NCN[C@@H]43)ccn2)c1
InChIInChI=1S/C28H40N6O2S/c1-20-10-14-29-22(16-20)23-17-21(11-15-30-23)28(36)32-13-7-3-2-6-12-31-26(35)9-5-4-8-25-27-24(18-37-25)33-19-34-27/h10-11,14-17,24-25,27,33-34H,2-9,12-13,18-19H2,1H3,(H,31,35)(H,32,36)/t24-,25-,27-/m0/s1
InChIKeyDJOBTTRDXCGHLP-KLJDGLGGSA-N
MW524.74 g/mol
LogP3.42
Rot. Bonds14

About N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide

N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide (PubChem CID 102519707) has the molecular formula C28H40N6O2S and a molecular weight of 524.74 g/mol. Its IUPAC name is N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide
PubChem CID102519707
Molecular FormulaC28H40N6O2S
Molecular Weight524.74 g/mol
Exact Mass524.29
IUPAC NameN-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide
SMILESCc1ccnc(-c2cc(C(=O)NCCCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NCN[C@@H]43)ccn2)c1
InChIInChI=1S/C28H40N6O2S/c1-20-10-14-29-22(16-20)23-17-21(11-15-30-23)28(36)32-13-7-3-2-6-12-31-26(35)9-5-4-8-25-27-24(18-37-25)33-19-34-27/h10-11,14-17,24-25,27,33-34H,2-9,12-13,18-19H2,1H3,(H,31,35)(H,32,36)/t24-,25-,27-/m0/s1
InChIKeyDJOBTTRDXCGHLP-KLJDGLGGSA-N
XLogP3.42
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.74
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide with MolForge

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Related Compounds

6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide
CID 54118912
5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 123301492
N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide
CID 170896762
N-[5-(4-methylphenoxy)pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58913176
6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[[2-[[(3R)-2,2,3,6,6-pentamethylheptan-4-ylidene]amino]oxyacetyl]amino]ethyl]hexanamide
CID 159511362
sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 24899065
ethyl 2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]carbamoyl]phenoxy]acetate
CID 161363197
(2S)-2-amino-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid
CID 101231811
6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide
CID 137203546
3-(2,5-dihydroxypyrrol-1-yl)-5-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide
CID 91511265
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]hexanamide
CID 58017373
5-[2-[[4-[[4-(3,5-dimethylfuran-2-yl)-2-pyridinyl]methyl]-7-[[4-[3,5-dimethyl-4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylcarbamoyl]furan-2-yl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-2,4-dimethylfuran-3-carboxylic acid
CID 118054823

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide?
The IUPAC name of N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide (CID 102519707) is N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide?
The canonical SMILES for N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide is Cc1ccnc(-c2cc(C(=O)NCCCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NCN[C@@H]43)ccn2)c1.
What is the InChIKey of N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide?
The InChIKey is DJOBTTRDXCGHLP-KLJDGLGGSA-N. The full InChI is InChI=1S/C28H40N6O2S/c1-20-10-14-29-22(16-20)23-17-21(11-15-30-23)28(36)32-13-7-3-2-6-12-31-26(35)9-5-4-8-25-27-24(18-37-25)33-19-34-27/h10-11,14-17,24-25,27,33-34H,2-9,12-13,18-19H2,1H3,(H,31,35)(H,32,36)/t24-,25-,27-/m0/s1.
What are the key properties of N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide?
N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide has a molecular weight of 524.74 g/mol, XLogP of 3.42, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-[(3aS,4S,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-2-(4-methyl-2-pyridinyl)pyridine-4-carboxamide is sourced from PubChem (CID 102519707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).