N-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide

C20H27N5O3 — CID 44576639

IUPACN-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)(C)[C@@H](C#N)NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIInChI=1S/C20H27N5O3/c1-20(2,3)17(14-21)22-18(26)25-16-7-5-4-6-15(16)24(19(25)27)9-8-23-10-12-28-13-11-23/h4-7,17H,8-13H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyDQQGWNHGAPIOQI-QGZVFWFLSA-N
MW385.47 g/mol
LogP1.63
Rot. Bonds4

About N-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide

N-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide (PubChem CID 44576639) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
PubChem CID44576639
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC NameN-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)(C)[C@@H](C#N)NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIInChI=1S/C20H27N5O3/c1-20(2,3)17(14-21)22-18(26)25-16-7-5-4-6-15(16)24(19(25)27)9-8-23-10-12-28-13-11-23/h4-7,17H,8-13H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyDQQGWNHGAPIOQI-QGZVFWFLSA-N
XLogP1.63
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide (CID 44576639) is N-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide is CC(C)(C)[C@@H](C#N)NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21.
What is the InChIKey of N-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The InChIKey is DQQGWNHGAPIOQI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-20(2,3)17(14-21)22-18(26)25-16-7-5-4-6-15(16)24(19(25)27)9-8-23-10-12-28-13-11-23/h4-7,17H,8-13H2,1-3H3,(H,22,26)/t17-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
N-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2,2-dimethylpropyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 44576639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).