N-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide

C23H26N4O5S — CID 42428862

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide
SMILESCOCCC(=O)Nc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc2nc(-c3ccccc3)n(C)c12
InChIInChI=1S/C23H26N4O5S/c1-27-21-18(25-20(28)8-10-32-2)12-16(23(29)24-17-9-11-33(30,31)14-17)13-19(21)26-22(27)15-6-4-3-5-7-15/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyGXVYYMWAWBQUBJ-KRWDZBQOSA-N
MW470.55 g/mol
LogP2.13
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide (PubChem CID 42428862) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide
PubChem CID42428862
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide
SMILESCOCCC(=O)Nc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc2nc(-c3ccccc3)n(C)c12
InChIInChI=1S/C23H26N4O5S/c1-27-21-18(25-20(28)8-10-32-2)12-16(23(29)24-17-9-11-33(30,31)14-17)13-19(21)26-22(27)15-6-4-3-5-7-15/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyGXVYYMWAWBQUBJ-KRWDZBQOSA-N
XLogP2.13
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide (CID 42428862) is N-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide is COCCC(=O)Nc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc2nc(-c3ccccc3)n(C)c12.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide?
The InChIKey is GXVYYMWAWBQUBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-27-21-18(25-20(28)8-10-32-2)12-16(23(29)24-17-9-11-33(30,31)14-17)13-19(21)26-22(27)15-6-4-3-5-7-15/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,24,29)(H,25,28)/t17-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-7-(3-methoxypropanoylamino)-1-methyl-2-phenylbenzimidazole-5-carboxamide is sourced from PubChem (CID 42428862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).