N-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C26H29N5O3S — CID 159668879

IUPACN-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESO=C(CCCCC1SCC2NC(=O)NC21)NCc1ccc(C(=O)Cc2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C26H29N5O3S/c32-22(12-17-7-10-20-19(11-17)14-28-31-20)18-8-5-16(6-9-18)13-27-24(33)4-2-1-3-23-25-21(15-35-23)29-26(34)30-25/h5-11,14,21,23,25H,1-4,12-13,15H2,(H,27,33)(H,28,31)(H2,29,30,34)
InChIKeyMTTKWXQNBILGJR-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.33
Rot. Bonds10

About N-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 159668879) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID159668879
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESO=C(CCCCC1SCC2NC(=O)NC21)NCc1ccc(C(=O)Cc2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C26H29N5O3S/c32-22(12-17-7-10-20-19(11-17)14-28-31-20)18-8-5-16(6-9-18)13-27-24(33)4-2-1-3-23-25-21(15-35-23)29-26(34)30-25/h5-11,14,21,23,25H,1-4,12-13,15H2,(H,27,33)(H,28,31)(H2,29,30,34)
InChIKeyMTTKWXQNBILGJR-UHFFFAOYSA-N
XLogP3.33
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-indazole-6-carboxamide
CID 24240027
US9670142, A84 4-(1H-indazol-5-yl)-N-methyl-N-((1R,3S)-3-propionylamino-cyclopentyl)-benzamide
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N-[(3S)-1-[3-(1H-indazol-6-yl)benzoyl]pyrrolidin-3-yl]acetamide
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6-[6-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-2H-1,3-thiazol-3-yl]-1H-indazol-5-yl]-2,3-dihydroisoindol-1-one
CID 67467282
N-[[(1R)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-1-[4-(1H-indazol-5-yl)phenyl]ethyl]carbamoyl]formamide
CID 88296963
N-[(3R,4R)-4-[(4-fluorobenzoyl)amino]pyrrolidin-3-yl]-1H-indazole-5-carboxamide
CID 122504637
2-fluoro-5-[3-[2-(1H-indazol-5-yl)acetyl]-4-methyl-6-oxo-2,5-dihydro-1H-pyridin-2-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
CID 159421212
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(6-fluoro-2H-indazol-3-yl)methyl]pentanamide
CID 121605439
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide
CID 10377709
n-(1-Benzylpyrrolidin-3-yl)-1h-indazole-5-carboxamide
CID 17838090
n-(1-Benzyl-5-oxopyrrolidin-3-yl)-1h-indazole-5-carboxamide
CID 22933896
4-[1-(4-carbamoylphenyl)indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide
CID 59951190

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The IUPAC name of N-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 159668879) is N-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.
What is the SMILES notation for N-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The canonical SMILES for N-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NCc1ccc(C(=O)Cc2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of N-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is MTTKWXQNBILGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c32-22(12-17-7-10-20-19(11-17)14-28-31-20)18-8-5-16(6-9-18)13-27-24(33)4-2-1-3-23-25-21(15-35-23)29-26(34)30-25/h5-11,14,21,23,25H,1-4,12-13,15H2,(H,27,33)(H,28,31)(H2,29,30,34).
What are the key properties of N-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
N-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 491.62 g/mol, XLogP of 3.33, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 159668879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).