(3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone

C18H18N4OS — CID 86789111

IUPAC(3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone
SMILESCc1nc2ncc(C(=O)N3CC(C)CSc4ccccc43)cc2[nH]1
InChIInChI=1S/C18H18N4OS/c1-11-9-22(15-5-3-4-6-16(15)24-10-11)18(23)13-7-14-17(19-8-13)21-12(2)20-14/h3-8,11H,9-10H2,1-2H3,(H,19,20,21)
InChIKeyGEXPLVXFHNDGFJ-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.65
Rot. Bonds1

About (3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone

(3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone (PubChem CID 86789111) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is (3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone.

Molecular Properties

Compound Name(3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone
PubChem CID86789111
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name(3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone
SMILESCc1nc2ncc(C(=O)N3CC(C)CSc4ccccc43)cc2[nH]1
InChIInChI=1S/C18H18N4OS/c1-11-9-22(15-5-3-4-6-16(15)24-10-11)18(23)13-7-14-17(19-8-13)21-12(2)20-14/h3-8,11H,9-10H2,1-2H3,(H,19,20,21)
InChIKeyGEXPLVXFHNDGFJ-UHFFFAOYSA-N
XLogP3.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone?
The IUPAC name of (3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone (CID 86789111) is (3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone.
What is the SMILES notation for (3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone?
The canonical SMILES for (3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone is Cc1nc2ncc(C(=O)N3CC(C)CSc4ccccc43)cc2[nH]1.
What is the InChIKey of (3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone?
The InChIKey is GEXPLVXFHNDGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-11-9-22(15-5-3-4-6-16(15)24-10-11)18(23)13-7-14-17(19-8-13)21-12(2)20-14/h3-8,11H,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of (3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone?
(3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone has a molecular weight of 338.44 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)methanone is sourced from PubChem (CID 86789111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).