N-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

C26H32N6O3S — CID 44573505

IUPACN-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCC1COCC(C)N1Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIInChI=1S/C26H32N6O3S/c1-16-13-35-14-17(2)31(16)12-18-5-6-21-20(9-18)29-25(32(21)15-26(3,4)34)30-24(33)23-8-7-22(36-23)19-10-27-28-11-19/h5-11,16-17,34H,12-15H2,1-4H3,(H,27,28)(H,29,30,33)
InChIKeyYHPAJLKMWLZGMO-UHFFFAOYSA-N
MW508.65 g/mol
LogP4.12
Rot. Bonds7

About N-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 44573505) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is N-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID44573505
Molecular FormulaC26H32N6O3S
Molecular Weight508.65 g/mol
Exact Mass508.23
IUPAC NameN-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCC1COCC(C)N1Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIInChI=1S/C26H32N6O3S/c1-16-13-35-14-17(2)31(16)12-18-5-6-21-20(9-18)29-25(32(21)15-26(3,4)34)30-24(33)23-8-7-22(36-23)19-10-27-28-11-19/h5-11,16-17,34H,12-15H2,1-4H3,(H,27,28)(H,29,30,33)
InChIKeyYHPAJLKMWLZGMO-UHFFFAOYSA-N
XLogP4.12
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 44573505) is N-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is CC1COCC(C)N1Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O.
What is the InChIKey of N-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is YHPAJLKMWLZGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-16-13-35-14-17(2)31(16)12-18-5-6-21-20(9-18)29-25(32(21)15-26(3,4)34)30-24(33)23-8-7-22(36-23)19-10-27-28-11-19/h5-11,16-17,34H,12-15H2,1-4H3,(H,27,28)(H,29,30,33).
What are the key properties of N-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 508.65 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-dimethylmorpholin-4-yl)methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 44573505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).