N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C25H33N5O2S — CID 11511082

IUPACN-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESO=C(CCCCC1SCC2NC(=O)NC21)NCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H33N5O2S/c31-23(8-4-3-7-22-24-21(16-33-22)28-25(32)29-24)26-11-14-30-12-9-17(10-13-30)19-15-27-20-6-2-1-5-18(19)20/h1-2,5-6,9,15,21-22,24,27H,3-4,7-8,10-14,16H2,(H,26,31)(H2,28,29,32)
InChIKeyMVDIHPTYPOOXGQ-UHFFFAOYSA-N
MW467.64 g/mol
LogP3.10
Rot. Bonds9

About N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 11511082) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID11511082
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC NameN-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESO=C(CCCCC1SCC2NC(=O)NC21)NCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H33N5O2S/c31-23(8-4-3-7-22-24-21(16-33-22)28-25(32)29-24)26-11-14-30-12-9-17(10-13-30)19-15-27-20-6-2-1-5-18(19)20/h1-2,5-6,9,15,21-22,24,27H,3-4,7-8,10-14,16H2,(H,26,31)(H2,28,29,32)
InChIKeyMVDIHPTYPOOXGQ-UHFFFAOYSA-N
XLogP3.10
TPSA89.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The IUPAC name of N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 11511082) is N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.
What is the SMILES notation for N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The canonical SMILES for N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NCCN1CC=C(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is MVDIHPTYPOOXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c31-23(8-4-3-7-22-24-21(16-33-22)28-25(32)29-24)26-11-14-30-12-9-17(10-13-30)19-15-27-20-6-2-1-5-18(19)20/h1-2,5-6,9,15,21-22,24,27H,3-4,7-8,10-14,16H2,(H,26,31)(H2,28,29,32).
What are the key properties of N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 467.64 g/mol, XLogP of 3.10, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 11511082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).