[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C25H29N3O5S — CID 2998465

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)ccc2n1-c1ccccc1
InChIInChI=1S/C25H29N3O5S/c1-17(2)14-27(21-11-12-34(31,32)16-21)24(29)15-33-25(30)19-9-10-23-22(13-19)26-18(3)28(23)20-7-5-4-6-8-20/h4-10,13,17,21H,11-12,14-16H2,1-3H3
InChIKeyLCBMAJNXSYTCCR-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.16
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 2998465) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID2998465
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)ccc2n1-c1ccccc1
InChIInChI=1S/C25H29N3O5S/c1-17(2)14-27(21-11-12-34(31,32)16-21)24(29)15-33-25(30)19-9-10-23-22(13-19)26-18(3)28(23)20-7-5-4-6-8-20/h4-10,13,17,21H,11-12,14-16H2,1-3H3
InChIKeyLCBMAJNXSYTCCR-UHFFFAOYSA-N
XLogP3.16
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 2998465) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1nc2cc(C(=O)OCC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)ccc2n1-c1ccccc1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is LCBMAJNXSYTCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-17(2)14-27(21-11-12-34(31,32)16-21)24(29)15-33-25(30)19-9-10-23-22(13-19)26-18(3)28(23)20-7-5-4-6-8-20/h4-10,13,17,21H,11-12,14-16H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 2998465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).