methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate

C25H28N6O5S — CID 174805745

IUPACmethyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCSc1ccc2nc(NC(=O)OC)[nH]c2c1.COC(=O)Nc1nc2ccc(C(=O)C3CC3)cc2[nH]1
InChIInChI=1S/C13H13N3O3.C12H15N3O2S/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7;1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-7H,2-3H2,1H3,(H2,14,15,16,18);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyNBAFAEHZLFBUNT-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.58
Rot. Bonds7

About methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate

methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate (PubChem CID 174805745) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
PubChem CID174805745
Molecular FormulaC25H28N6O5S
Molecular Weight524.60 g/mol
Exact Mass524.18
IUPAC Namemethyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCSc1ccc2nc(NC(=O)OC)[nH]c2c1.COC(=O)Nc1nc2ccc(C(=O)C3CC3)cc2[nH]1
InChIInChI=1S/C13H13N3O3.C12H15N3O2S/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7;1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-7H,2-3H2,1H3,(H2,14,15,16,18);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyNBAFAEHZLFBUNT-UHFFFAOYSA-N
XLogP5.58
TPSA151.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The IUPAC name of methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate (CID 174805745) is methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate is CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1.COC(=O)Nc1nc2ccc(C(=O)C3CC3)cc2[nH]1.
What is the InChIKey of methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The InChIKey is NBAFAEHZLFBUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3.C12H15N3O2S/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7;1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-7H,2-3H2,1H3,(H2,14,15,16,18);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate?
methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate has a molecular weight of 524.60 g/mol, XLogP of 5.58, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 174805745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).