1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol

C16H23N3O3S — CID 110932874

IUPAC1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
SMILESCc1cc2ncn(CC(O)CN3CCS(=O)(=O)CC3)c2cc1C
InChIInChI=1S/C16H23N3O3S/c1-12-7-15-16(8-13(12)2)19(11-17-15)10-14(20)9-18-3-5-23(21,22)6-4-18/h7-8,11,14,20H,3-6,9-10H2,1-2H3
InChIKeyFIMBMTIIIIXJJL-UHFFFAOYSA-N
MW337.45 g/mol
LogP0.74
Rot. Bonds4

About 1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol

1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol (PubChem CID 110932874) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
PubChem CID110932874
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
SMILESCc1cc2ncn(CC(O)CN3CCS(=O)(=O)CC3)c2cc1C
InChIInChI=1S/C16H23N3O3S/c1-12-7-15-16(8-13(12)2)19(11-17-15)10-14(20)9-18-3-5-23(21,22)6-4-18/h7-8,11,14,20H,3-6,9-10H2,1-2H3
InChIKeyFIMBMTIIIIXJJL-UHFFFAOYSA-N
XLogP0.74
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5,6-dimethylbenzimidazol-1-yl)-3-[4-(2-methylpropyl)piperazin-1-yl]propan-2-ol
CID 110897311
(2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 99716189
1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 110921650
(2R)-1-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 95350368
ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate
CID 82775981
(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-methylpropanoic acid
CID 51704130
(2R)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2-methylsulfonylimidazol-1-yl)propan-2-ol
CID 97243145
1-(4-bromopyrazol-1-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 75389459
(2R)-1-(4-bromopyrazol-1-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 97243193
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 766433
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol
CID 99816161
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 97243184

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol?
The IUPAC name of 1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol (CID 110932874) is 1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol.
What is the SMILES notation for 1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol?
The canonical SMILES for 1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol is Cc1cc2ncn(CC(O)CN3CCS(=O)(=O)CC3)c2cc1C.
What is the InChIKey of 1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol?
The InChIKey is FIMBMTIIIIXJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-12-7-15-16(8-13(12)2)19(11-17-15)10-14(20)9-18-3-5-23(21,22)6-4-18/h7-8,11,14,20H,3-6,9-10H2,1-2H3.
What are the key properties of 1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol?
1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol has a molecular weight of 337.45 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol is sourced from PubChem (CID 110932874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).