(1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate

C21H29N3O6S — CID 142313842

IUPAC(1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate
SMILESCOCCOc1cc2nc(C3CCS(=O)(=O)CC3)n(C)c2cc1NC(=O)OC1(C)CC1
InChIInChI=1S/C21H29N3O6S/c1-21(6-7-21)30-20(25)23-16-12-17-15(13-18(16)29-9-8-28-3)22-19(24(17)2)14-4-10-31(26,27)11-5-14/h12-14H,4-11H2,1-3H3,(H,23,25)
InChIKeyLMVFFUOYFXMQOE-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.99
Rot. Bonds7

About (1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate

(1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate (PubChem CID 142313842) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is (1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate.

Molecular Properties

Compound Name(1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate
PubChem CID142313842
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Name(1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate
SMILESCOCCOc1cc2nc(C3CCS(=O)(=O)CC3)n(C)c2cc1NC(=O)OC1(C)CC1
InChIInChI=1S/C21H29N3O6S/c1-21(6-7-21)30-20(25)23-16-12-17-15(13-18(16)29-9-8-28-3)22-19(24(17)2)14-4-10-31(26,27)11-5-14/h12-14H,4-11H2,1-3H3,(H,23,25)
InChIKeyLMVFFUOYFXMQOE-UHFFFAOYSA-N
XLogP2.99
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine
CID 134399501
6-(1,1-difluoroethyl)-N-[2-(1,1-dioxothiolan-3-yl)-6-methoxy-3-methylbenzimidazol-5-yl]pyridine-2-carboxamide
CID 134399545
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine
CID 60934699
2-(2-cyclopropyl-1-methylbenzimidazol-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 110773369
2-(cyclopropylmethylamino)-N-[2-(2-methoxyethoxy)-4-methylphenyl]acetamide;hydrochloride
CID 119726882
N-[(2-cyclopropyl-1-methylbenzimidazol-5-yl)methyl]-2-methoxybenzamide
CID 110786150
2-(5-acetyl-2-methoxyphenyl)-N-(2-cyclopropyl-1-methylbenzimidazol-5-yl)acetamide
CID 71907055
N-[2-(2-cyclopropyl-1-methylbenzimidazol-5-yl)ethyl]-2-methoxybenzamide
CID 110791879
2-(2-cyclopropyl-1-methylbenzimidazol-5-yl)-N-(2-methylpropyl)acetamide
CID 110773345
2-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975087
1-(2-cyclopropyl-1-methylbenzimidazol-5-yl)-2-(ethylamino)ethanone
CID 96677034
(2-cyclopentyl-1-methylbenzimidazol-5-yl)-cyclopropylmethanone
CID 82501905

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate?
The IUPAC name of (1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate (CID 142313842) is (1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate.
What is the SMILES notation for (1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate?
The canonical SMILES for (1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate is COCCOc1cc2nc(C3CCS(=O)(=O)CC3)n(C)c2cc1NC(=O)OC1(C)CC1.
What is the InChIKey of (1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate?
The InChIKey is LMVFFUOYFXMQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-21(6-7-21)30-20(25)23-16-12-17-15(13-18(16)29-9-8-28-3)22-19(24(17)2)14-4-10-31(26,27)11-5-14/h12-14H,4-11H2,1-3H3,(H,23,25).
What are the key properties of (1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate?
(1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate has a molecular weight of 451.55 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) N-[2-(1,1-dioxothian-4-yl)-6-(2-methoxyethoxy)-3-methylbenzimidazol-5-yl]carbamate is sourced from PubChem (CID 142313842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).