7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C19H18N4O3S2 — CID 20935301

IUPAC7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CSc2ccc(S(=O)(=O)N3CCn4c3nc3ccccc34)cc2NC1=O
InChIInChI=1S/C19H18N4O3S2/c1-12-11-27-17-7-6-13(10-15(17)20-18(12)24)28(25,26)23-9-8-22-16-5-3-2-4-14(16)21-19(22)23/h2-7,10,12H,8-9,11H2,1H3,(H,20,24)
InChIKeyIVHPXQSXJIJNJH-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.93
Rot. Bonds2

About 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 20935301) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID20935301
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CSc2ccc(S(=O)(=O)N3CCn4c3nc3ccccc34)cc2NC1=O
InChIInChI=1S/C19H18N4O3S2/c1-12-11-27-17-7-6-13(10-15(17)20-18(12)24)28(25,26)23-9-8-22-16-5-3-2-4-14(16)21-19(22)23/h2-7,10,12H,8-9,11H2,1H3,(H,20,24)
InChIKeyIVHPXQSXJIJNJH-UHFFFAOYSA-N
XLogP2.93
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935375
7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935406
1-[4-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)phenyl]pyrrolidine-2,5-dione
CID 146022828
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936067
N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935413
(3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 97184640
3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide
CID 95090534
N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936037
N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide
CID 14625398
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936094
N-(2,5-difluorophenyl)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935302
(3R)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 92765041

Frequently Asked Questions

What is the IUPAC name of 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 20935301) is 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1CSc2ccc(S(=O)(=O)N3CCn4c3nc3ccccc34)cc2NC1=O.
What is the InChIKey of 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is IVHPXQSXJIJNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-12-11-27-17-7-6-13(10-15(17)20-18(12)24)28(25,26)23-9-8-22-16-5-3-2-4-14(16)21-19(22)23/h2-7,10,12H,8-9,11H2,1H3,(H,20,24).
What are the key properties of 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 414.51 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 20935301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).