[4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine

C17H21N5O3S — CID 167851497

IUPAC[4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine
SMILESNCC1(Cc2nc(Cn3cnc4ccccc43)no2)CCS(=O)(=O)CC1
InChIInChI=1S/C17H21N5O3S/c18-11-17(5-7-26(23,24)8-6-17)9-16-20-15(21-25-16)10-22-12-19-13-3-1-2-4-14(13)22/h1-4,12H,5-11,18H2
InChIKeySXOJLYLOQGVIPK-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.16
Rot. Bonds5

About [4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine

[4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine (PubChem CID 167851497) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is [4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine.

Molecular Properties

Compound Name[4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine
PubChem CID167851497
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name[4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine
SMILESNCC1(Cc2nc(Cn3cnc4ccccc43)no2)CCS(=O)(=O)CC1
InChIInChI=1S/C17H21N5O3S/c18-11-17(5-7-26(23,24)8-6-17)9-16-20-15(21-25-16)10-22-12-19-13-3-1-2-4-14(13)22/h1-4,12H,5-11,18H2
InChIKeySXOJLYLOQGVIPK-UHFFFAOYSA-N
XLogP1.16
TPSA116.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one
CID 11385616
(3E)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one
CID 45271916
(3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one
CID 45273622
N-(1,1-dioxothian-4-yl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 56682417
(3Z)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one
CID 23517123
(3Z)-3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one
CID 59904085
3-(2-Fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one
CID 72826502
3-(2-Fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-c]pyridin-2-one
CID 74058216
1-[(4aS,7aS)-1,1-dioxo-4a-(trifluoromethyl)-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-4-(benzimidazol-1-yl)butan-1-one
CID 139015189
1-Methyl-5-{5-[2-(4-methylbenzenesulfonyl)ethyl]-1,2,4-oxadiazol-3-YL}-1H-1,3-benzodiazole
CID 53030806
2-(1H-1,3-benzimidazol-1-yl)-1-[(R)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidyl]-1-ethanone
CID 100064147
2-(1H-1,3-benzimidazol-1-yl)-1-[(R)-3-{[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperidyl]-1-ethanone
CID 100065180

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine?
The IUPAC name of [4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine (CID 167851497) is [4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine.
What is the SMILES notation for [4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine?
The canonical SMILES for [4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine is NCC1(Cc2nc(Cn3cnc4ccccc43)no2)CCS(=O)(=O)CC1.
What is the InChIKey of [4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine?
The InChIKey is SXOJLYLOQGVIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c18-11-17(5-7-26(23,24)8-6-17)9-16-20-15(21-25-16)10-22-12-19-13-3-1-2-4-14(13)22/h1-4,12H,5-11,18H2.
What are the key properties of [4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine?
[4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine has a molecular weight of 375.45 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine is sourced from PubChem (CID 167851497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).