2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide

C18H21N5O3S — CID 155083718

IUPAC2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3c(s1)COCC3)n2C
InChIInChI=1S/C18H21N5O3S/c1-23-14-4-3-11(16(24)19-6-8-25-2)9-13(14)20-17(23)22-18-21-12-5-7-26-10-15(12)27-18/h3-4,9H,5-8,10H2,1-2H3,(H,19,24)(H,20,21,22)
InChIKeyVQAGYEDBFWBONK-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.22
Rot. Bonds6

About 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide

2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide (PubChem CID 155083718) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
PubChem CID155083718
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3c(s1)COCC3)n2C
InChIInChI=1S/C18H21N5O3S/c1-23-14-4-3-11(16(24)19-6-8-25-2)9-13(14)20-17(23)22-18-21-12-5-7-26-10-15(12)27-18/h3-4,9H,5-8,10H2,1-2H3,(H,19,24)(H,20,21,22)
InChIKeyVQAGYEDBFWBONK-UHFFFAOYSA-N
XLogP2.22
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3H-benzimidazole-5-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 9110686
Ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
CID 4035286
2-{1-[4-(4-Fluoro-phenyl)-thiazol-2-ylamino]-ethyl}-1-(4-methyl-benzyl)-1H-benzoimidazole-5-carboxylic acid (3-hydroxy-propyl)-amide
CID 23724084
1-(4-Methyl-benzyl)-2-[1-(4-methyl-thiazol-2-yl)-pyrrolidin-2-yl]-1H-benzoimidazole-5-carboxylic acid (3-hydroxy-propyl)-amide
CID 23724161
Ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
CID 4651299
1-(4-Methyl-benzyl)-2-[2-(4-p-tolyl-thiazol-2-ylamino)-ethyl]-1H-benzoimidazole-5-carboxylic acid (3-hydroxy-propyl)-amide
CID 23724096
4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenylthiazol-2-yl)tetrahydropyran-4-yl]methyl]benzamide
CID 127033537
Ethyl 1-ethyl-2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanylbenzimidazole-5-carboxylate
CID 16305551
tert-butyl 2-(3H-benzimidazole-5-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 32151327
benzyl N-[2-[2-(methoxycarbonylamino)-5-(thiophene-2-carbonyl)benzimidazol-1-yl]ethyl]carbamate
CID 44354729
1-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide
CID 72856655
1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide
CID 72914691

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide (CID 155083718) is 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide is COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3c(s1)COCC3)n2C.
What is the InChIKey of 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is VQAGYEDBFWBONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-23-14-4-3-11(16(24)19-6-8-25-2)9-13(14)20-17(23)22-18-21-12-5-7-26-10-15(12)27-18/h3-4,9H,5-8,10H2,1-2H3,(H,19,24)(H,20,21,22).
What are the key properties of 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide?
2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 387.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 155083718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).