(1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone

C16H21N3O3S — CID 97074463

IUPAC(1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCc1nc2cc(C(=O)N3CCS(=O)(=O)[C@@H](C)[C@@H]3C)ccc2n1C
InChIInChI=1S/C16H21N3O3S/c1-10-11(2)23(21,22)8-7-19(10)16(20)13-5-6-15-14(9-13)17-12(3)18(15)4/h5-6,9-11H,7-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyDLGBLFONRNOOEV-QWRGUYRKSA-N
MW335.43 g/mol
LogP1.53
Rot. Bonds1

About (1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone

(1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone (PubChem CID 97074463) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name(1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
PubChem CID97074463
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCc1nc2cc(C(=O)N3CCS(=O)(=O)[C@@H](C)[C@@H]3C)ccc2n1C
InChIInChI=1S/C16H21N3O3S/c1-10-11(2)23(21,22)8-7-19(10)16(20)13-5-6-15-14(9-13)17-12(3)18(15)4/h5-6,9-11H,7-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyDLGBLFONRNOOEV-QWRGUYRKSA-N
XLogP1.53
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,2-dimethylbenzimidazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 110802064
[4-(aminomethyl)phenyl]-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
CID 119330761
(1,2-dimethylbenzimidazol-5-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023368
(1,2-dimethylbenzimidazol-5-yl)-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759028
(1,2-dimethylbenzimidazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 46981412
N-[1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 51101306
2-chloro-1-(1,2-dimethylbenzimidazol-5-yl)ethanone
CID 39104493
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone
CID 52504913
(1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone
CID 95800188
(1,2-dimethylbenzimidazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804882
3-(1,2-dimethylbenzimidazol-5-yl)-2-methyl-3-oxopropanoic acid
CID 116918248
(1,2-dimethylbenzimidazol-5-yl)-morpholin-3-ylmethanone
CID 116919643

Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of (1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone (CID 97074463) is (1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for (1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for (1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone is Cc1nc2cc(C(=O)N3CCS(=O)(=O)[C@@H](C)[C@@H]3C)ccc2n1C.
What is the InChIKey of (1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is DLGBLFONRNOOEV-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-10-11(2)23(21,22)8-7-19(10)16(20)13-5-6-15-14(9-13)17-12(3)18(15)4/h5-6,9-11H,7-8H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of (1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
(1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 335.43 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylbenzimidazol-5-yl)-[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 97074463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).