1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide

C20H28N4O4S — CID 95781399

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)N[C@@H](C)CN3CCOCC3)ccc2n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O4S/c1-14(12-23-6-8-28-9-7-23)21-20(25)16-3-4-19-18(11-16)22-15(2)24(19)17-5-10-29(26,27)13-17/h3-4,11,14,17H,5-10,12-13H2,1-2H3,(H,21,25)/t14-,17-/m0/s1
InChIKeyLJDRGOROCMLMTA-YOEHRIQHSA-N
MW420.54 g/mol
LogP1.15
Rot. Bonds5

About 1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide (PubChem CID 95781399) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide
PubChem CID95781399
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)N[C@@H](C)CN3CCOCC3)ccc2n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O4S/c1-14(12-23-6-8-28-9-7-23)21-20(25)16-3-4-19-18(11-16)22-15(2)24(19)17-5-10-29(26,27)13-17/h3-4,11,14,17H,5-10,12-13H2,1-2H3,(H,21,25)/t14-,17-/m0/s1
InChIKeyLJDRGOROCMLMTA-YOEHRIQHSA-N
XLogP1.15
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide (CID 95781399) is 1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide is Cc1nc2cc(C(=O)N[C@@H](C)CN3CCOCC3)ccc2n1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide?
The InChIKey is LJDRGOROCMLMTA-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-14(12-23-6-8-28-9-7-23)21-20(25)16-3-4-19-18(11-16)22-15(2)24(19)17-5-10-29(26,27)13-17/h3-4,11,14,17H,5-10,12-13H2,1-2H3,(H,21,25)/t14-,17-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 95781399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).