N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

C26H25N7O3S — CID 144846098

IUPACN-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCN(c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CCC(N)=O)C(O)c1ccccc1
InChIInChI=1S/C26H25N7O3S/c1-32(25(36)16-5-3-2-4-6-16)18-7-8-20-19(13-18)30-26(33(20)12-11-23(27)34)31-24(35)22-10-9-21(37-22)17-14-28-29-15-17/h2-10,13-15,25,36H,11-12H2,1H3,(H2,27,34)(H,28,29)(H,30,31,35)
InChIKeyXRXRENDXNPDCPM-UHFFFAOYSA-N
MW515.60 g/mol
LogP3.74
Rot. Bonds9

About N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 144846098) has the molecular formula C26H25N7O3S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID144846098
Molecular FormulaC26H25N7O3S
Molecular Weight515.60 g/mol
Exact Mass515.17
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCN(c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CCC(N)=O)C(O)c1ccccc1
InChIInChI=1S/C26H25N7O3S/c1-32(25(36)16-5-3-2-4-6-16)18-7-8-20-19(13-18)30-26(33(20)12-11-23(27)34)31-24(35)22-10-9-21(37-22)17-14-28-29-15-17/h2-10,13-15,25,36H,11-12H2,1H3,(H2,27,34)(H,28,29)(H,30,31,35)
InChIKeyXRXRENDXNPDCPM-UHFFFAOYSA-N
XLogP3.74
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 144846098) is N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is CN(c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CCC(N)=O)C(O)c1ccccc1.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is XRXRENDXNPDCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3S/c1-32(25(36)16-5-3-2-4-6-16)18-7-8-20-19(13-18)30-26(33(20)12-11-23(27)34)31-24(35)22-10-9-21(37-22)17-14-28-29-15-17/h2-10,13-15,25,36H,11-12H2,1H3,(H2,27,34)(H,28,29)(H,30,31,35).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 3.74, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 144846098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).