N-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide

C22H30N6O4 — CID 44576641

IUPACN-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCc1noc([C@@H](NC(=O)n2c(=O)n(CCN3CCOCC3)c3ccccc32)C(C)(C)C)n1
InChIInChI=1S/C22H30N6O4/c1-15-23-19(32-25-15)18(22(2,3)4)24-20(29)28-17-8-6-5-7-16(17)27(21(28)30)10-9-26-11-13-31-14-12-26/h5-8,18H,9-14H2,1-4H3,(H,24,29)/t18-/m1/s1
InChIKeyJKOKWNBLJPOKNE-GOSISDBHSA-N
MW442.52 g/mol
LogP2.17
Rot. Bonds5

About N-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide

N-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide (PubChem CID 44576641) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
PubChem CID44576641
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC NameN-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCc1noc([C@@H](NC(=O)n2c(=O)n(CCN3CCOCC3)c3ccccc32)C(C)(C)C)n1
InChIInChI=1S/C22H30N6O4/c1-15-23-19(32-25-15)18(22(2,3)4)24-20(29)28-17-8-6-5-7-16(17)27(21(28)30)10-9-26-11-13-31-14-12-26/h5-8,18H,9-14H2,1-4H3,(H,24,29)/t18-/m1/s1
InChIKeyJKOKWNBLJPOKNE-GOSISDBHSA-N
XLogP2.17
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide (CID 44576641) is N-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide is Cc1noc([C@@H](NC(=O)n2c(=O)n(CCN3CCOCC3)c3ccccc32)C(C)(C)C)n1.
What is the InChIKey of N-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The InChIKey is JKOKWNBLJPOKNE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-15-23-19(32-25-15)18(22(2,3)4)24-20(29)28-17-8-6-5-7-16(17)27(21(28)30)10-9-26-11-13-31-14-12-26/h5-8,18H,9-14H2,1-4H3,(H,24,29)/t18-/m1/s1.
What are the key properties of N-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
N-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dimethyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 44576641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).