1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide

C18H20N4O3S — CID 91761848

IUPAC1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide
SMILESCn1cnc2cc(C(=O)N[C@@H]3COCC[C@@H]3OCc3cscn3)ccc21
InChIInChI=1S/C18H20N4O3S/c1-22-10-19-14-6-12(2-3-16(14)22)18(23)21-15-8-24-5-4-17(15)25-7-13-9-26-11-20-13/h2-3,6,9-11,15,17H,4-5,7-8H2,1H3,(H,21,23)/t15-,17+/m1/s1
InChIKeyTXBCWBSQLMTOAB-WBVHZDCISA-N
MW372.45 g/mol
LogP2.13
Rot. Bonds5

About 1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide

1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide (PubChem CID 91761848) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide
PubChem CID91761848
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide
SMILESCn1cnc2cc(C(=O)N[C@@H]3COCC[C@@H]3OCc3cscn3)ccc21
InChIInChI=1S/C18H20N4O3S/c1-22-10-19-14-6-12(2-3-16(14)22)18(23)21-15-8-24-5-4-17(15)25-7-13-9-26-11-20-13/h2-3,6,9-11,15,17H,4-5,7-8H2,1H3,(H,21,23)/t15-,17+/m1/s1
InChIKeyTXBCWBSQLMTOAB-WBVHZDCISA-N
XLogP2.13
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide
CID 72914691
(1H-benzo[d]imidazol-5-yl)(3-((4-methylbenzo[d]thiazol-2-yl)oxy)azetidin-1-yl)methanone
CID 76146892
1-methyl-2-[(4-methylbenzyl)sulfanyl]-N-(2-morpholinoethyl)-1H-1,3-benzimidazole-6-carboxamide
CID 22522490
7-(acetylamino)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide
CID 42484282
1,5-anhydro-2,4-dideoxy-4-{[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]amino}-3-O-(1,3-thiazol-4-ylmethyl)-D-erythro-pentitol
CID 91772229
N,1,2-trimethyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]benzimidazole-5-carboxamide
CID 97074460
3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 164636763
N-methyl-4-[(1-methylbenzimidazol-2-yl)methylamino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 164641015

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide (CID 91761848) is 1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide is Cn1cnc2cc(C(=O)N[C@@H]3COCC[C@@H]3OCc3cscn3)ccc21.
What is the InChIKey of 1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide?
The InChIKey is TXBCWBSQLMTOAB-WBVHZDCISA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-22-10-19-14-6-12(2-3-16(14)22)18(23)21-15-8-24-5-4-17(15)25-7-13-9-26-11-20-13/h2-3,6,9-11,15,17H,4-5,7-8H2,1H3,(H,21,23)/t15-,17+/m1/s1.
What are the key properties of 1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide?
1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 91761848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).