(2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

C20H21N3O2S — CID 97010182

IUPAC(2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESCC(C)(C)n1c(NC(=O)[C@@H]2CSc3ccccc3O2)nc2ccccc21
InChIInChI=1S/C20H21N3O2S/c1-20(2,3)23-14-9-5-4-8-13(14)21-19(23)22-18(24)16-12-26-17-11-7-6-10-15(17)25-16/h4-11,16H,12H2,1-3H3,(H,21,22,24)/t16-/m0/s1
InChIKeyOLKPRIHHZBGKSP-INIZCTEOSA-N
MW367.47 g/mol
LogP4.28
Rot. Bonds2

About (2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

(2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (PubChem CID 97010182) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
PubChem CID97010182
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESCC(C)(C)n1c(NC(=O)[C@@H]2CSc3ccccc3O2)nc2ccccc21
InChIInChI=1S/C20H21N3O2S/c1-20(2,3)23-14-9-5-4-8-13(14)21-19(23)22-18(24)16-12-26-17-11-7-6-10-15(17)25-16/h4-11,16H,12H2,1-3H3,(H,21,22,24)/t16-/m0/s1
InChIKeyOLKPRIHHZBGKSP-INIZCTEOSA-N
XLogP4.28
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-tert-butylbenzimidazol-2-yl)-5-methylpyrazine-2-carboxamide
CID 51093633
N-(1-tert-butylbenzimidazol-2-yl)-4,4-dimethylpent-2-enamide
CID 72689962
2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 119230953
(2S)-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 95980284
3-acetamido-N-(1-tert-butylbenzimidazol-2-yl)propanamide
CID 51093634
N-(1-tert-butylbenzimidazol-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 51093639
4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42894812
(2R)-N-(1-methylbenzimidazol-2-yl)oxolane-2-carboxamide
CID 35280653
N-(1-tert-butylbenzimidazol-2-yl)-4-chloro-2-fluorobenzamide
CID 47080720
2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
CID 106600705
2-[[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125154130
(2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 95772100

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The IUPAC name of (2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (CID 97010182) is (2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.
What is the SMILES notation for (2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The canonical SMILES for (2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is CC(C)(C)n1c(NC(=O)[C@@H]2CSc3ccccc3O2)nc2ccccc21.
What is the InChIKey of (2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The InChIKey is OLKPRIHHZBGKSP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-20(2,3)23-14-9-5-4-8-13(14)21-19(23)22-18(24)16-12-26-17-11-7-6-10-15(17)25-16/h4-11,16H,12H2,1-3H3,(H,21,22,24)/t16-/m0/s1.
What are the key properties of (2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
(2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is sourced from PubChem (CID 97010182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).