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

C18H20N4O3S — CID 91767084

IUPAC2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)N[C@@H]3CCOC[C@H]3OCc3cscn3)cc2[nH]1
InChIInChI=1S/C18H20N4O3S/c1-11-20-14-3-2-12(6-16(14)21-11)18(23)22-15-4-5-24-8-17(15)25-7-13-9-26-10-19-13/h2-3,6,9-10,15,17H,4-5,7-8H2,1H3,(H,20,21)(H,22,23)/t15-,17-/m1/s1
InChIKeyNROPYQPVLGOFMQ-NVXWUHKLSA-N
MW372.45 g/mol
LogP2.43
Rot. Bonds5

About 2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide

2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 91767084) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide
PubChem CID91767084
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)N[C@@H]3CCOC[C@H]3OCc3cscn3)cc2[nH]1
InChIInChI=1S/C18H20N4O3S/c1-11-20-14-3-2-12(6-16(14)21-11)18(23)22-15-4-5-24-8-17(15)25-7-13-9-26-10-19-13/h2-3,6,9-10,15,17H,4-5,7-8H2,1H3,(H,20,21)(H,22,23)/t15-,17-/m1/s1
InChIKeyNROPYQPVLGOFMQ-NVXWUHKLSA-N
XLogP2.43
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3H-benzimidazole-5-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 9110686
US11535621, Example 13
CID 155786320
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
1,5-anhydro-2,4-dideoxy-4-{[(1-methyl-1H-benzimidazol-5-yl)carbonyl]amino}-3-O-(1,3-thiazol-4-ylmethyl)-D-erythro-pentitol
CID 91761848
3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 164636763
3-(1H-imidazol-2-yl)-N-[(3R,4S)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]benzamide
CID 164637447
2,6-difluoro-N-[4-(6-morpholin-4ylmethyl-1H-benzoimidazol-2-yl)-thiazol-5-yl]benzamide
CID 11518153
[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone
CID 136106330
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-benzimidazole-5-carboxamide
CID 138671426
US20240051952, Example 11
CID 155083718

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide (CID 91767084) is 2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide is Cc1nc2ccc(C(=O)N[C@@H]3CCOC[C@H]3OCc3cscn3)cc2[nH]1.
What is the InChIKey of 2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is NROPYQPVLGOFMQ-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-11-20-14-3-2-12(6-16(14)21-11)18(23)22-15-4-5-24-8-17(15)25-7-13-9-26-10-19-13/h2-3,6,9-10,15,17H,4-5,7-8H2,1H3,(H,20,21)(H,22,23)/t15-,17-/m1/s1.
What are the key properties of 2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide?
2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 91767084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).