(1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate

C66H70N12O12S3 — CID 159874635

IUPAC(1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCSc1ccc2nc(NC(=O)OC3COC3)[nH]c2c1.CCCSc1ccc2nc(NC(=O)OCC3(C)CCC3)[nH]c2c1.O=C(Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)OC1COC1.O=C(Nc1nc2ccc(Sc3ccccc3)cc2[nH]1)OC1COC1
InChIInChI=1S/C18H15N3O4.C17H15N3O3S.C17H23N3O2S.C14H17N3O3S/c22-16(11-4-2-1-3-5-11)12-6-7-14-15(8-12)20-17(19-14)21-18(23)25-13-9-24-10-13;21-17(23-11-9-22-10-11)20-16-18-14-7-6-13(8-15(14)19-16)24-12-4-2-1-3-5-12;1-3-9-23-12-5-6-13-14(10-12)19-15(18-13)20-16(21)22-11-17(2)7-4-8-17;1-2-5-21-10-3-4-11-12(6-10)16-13(15-11)17-14(18)20-9-7-19-8-9/h1-8,13H,9-10H2,(H2,19,20,21,23);1-8,11H,9-10H2,(H2,18,19,20,21);5-6,10H,3-4,7-9,11H2,1-2H3,(H2,18,19,20,21);3-4,6,9H,2,5,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyNSTBCCVQSOFAJO-UHFFFAOYSA-N
MW1319.56 g/mol
LogP14.22
Rot. Bonds19

About (1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate

(1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate (PubChem CID 159874635) has the molecular formula C66H70N12O12S3 and a molecular weight of 1319.56 g/mol. Its IUPAC name is (1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Name(1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
PubChem CID159874635
Molecular FormulaC66H70N12O12S3
Molecular Weight1319.56 g/mol
Exact Mass1318.44
IUPAC Name(1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCSc1ccc2nc(NC(=O)OC3COC3)[nH]c2c1.CCCSc1ccc2nc(NC(=O)OCC3(C)CCC3)[nH]c2c1.O=C(Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)OC1COC1.O=C(Nc1nc2ccc(Sc3ccccc3)cc2[nH]1)OC1COC1
InChIInChI=1S/C18H15N3O4.C17H15N3O3S.C17H23N3O2S.C14H17N3O3S/c22-16(11-4-2-1-3-5-11)12-6-7-14-15(8-12)20-17(19-14)21-18(23)25-13-9-24-10-13;21-17(23-11-9-22-10-11)20-16-18-14-7-6-13(8-15(14)19-16)24-12-4-2-1-3-5-12;1-3-9-23-12-5-6-13-14(10-12)19-15(18-13)20-16(21)22-11-17(2)7-4-8-17;1-2-5-21-10-3-4-11-12(6-10)16-13(15-11)17-14(18)20-9-7-19-8-9/h1-8,13H,9-10H2,(H2,19,20,21,23);1-8,11H,9-10H2,(H2,18,19,20,21);5-6,10H,3-4,7-9,11H2,1-2H3,(H2,18,19,20,21);3-4,6,9H,2,5,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyNSTBCCVQSOFAJO-UHFFFAOYSA-N
XLogP14.22
TPSA312.80 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001319.56
LogP ≤ 514.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate with MolForge

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Related Compounds

methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 117590984
methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 70253975
CID 70253995
CID 70253995
methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 89998205
6-(benzenesulfinyl)-2-methyl-1H-benzimidazole;6-(benzenesulfonyl)-2-methyl-1H-benzimidazole;2-methyl-1H-benzimidazole;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;(2-methyl-3H-benzimidazol-5-yl)-thiophen-2-ylmethanone;2-methyl-6-propylsulfanyl-1H-benzimidazole;2-methyl-6-propylsulfinyl-1H-benzimidazole;2-methyl-6-propylsulfonyl-1H-benzimidazole
CID 160981629
(1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 161510948
2-(dimethylamino)ethyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;3-(dimethylamino)propyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;3-(dimethylamino)propyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 161710488
methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 174805745
methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 174845921
CID 168320516
CID 168320516

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The IUPAC name of (1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate (CID 159874635) is (1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for (1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for (1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate is CCCSc1ccc2nc(NC(=O)OC3COC3)[nH]c2c1.CCCSc1ccc2nc(NC(=O)OCC3(C)CCC3)[nH]c2c1.O=C(Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)OC1COC1.O=C(Nc1nc2ccc(Sc3ccccc3)cc2[nH]1)OC1COC1.
What is the InChIKey of (1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The InChIKey is NSTBCCVQSOFAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4.C17H15N3O3S.C17H23N3O2S.C14H17N3O3S/c22-16(11-4-2-1-3-5-11)12-6-7-14-15(8-12)20-17(19-14)21-18(23)25-13-9-24-10-13;21-17(23-11-9-22-10-11)20-16-18-14-7-6-13(8-15(14)19-16)24-12-4-2-1-3-5-12;1-3-9-23-12-5-6-13-14(10-12)19-15(18-13)20-16(21)22-11-17(2)7-4-8-17;1-2-5-21-10-3-4-11-12(6-10)16-13(15-11)17-14(18)20-9-7-19-8-9/h1-8,13H,9-10H2,(H2,19,20,21,23);1-8,11H,9-10H2,(H2,18,19,20,21);5-6,10H,3-4,7-9,11H2,1-2H3,(H2,18,19,20,21);3-4,6,9H,2,5,7-8H2,1H3,(H2,15,16,17,18).
What are the key properties of (1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate?
(1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate has a molecular weight of 1319.56 g/mol, XLogP of 14.22, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl)methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;oxetan-3-yl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 159874635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).