3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone

C18H17N3OS — CID 30933382

IUPAC3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
SMILESCc1cccc2nc(C(=O)N3CCCSc4ccccc43)cn12
InChIInChI=1S/C18H17N3OS/c1-13-6-4-9-17-19-14(12-21(13)17)18(22)20-10-5-11-23-16-8-3-2-7-15(16)20/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyFLWDWFIDPKRHHJ-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.79
Rot. Bonds1

About 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone (PubChem CID 30933382) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
PubChem CID30933382
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
SMILESCc1cccc2nc(C(=O)N3CCCSc4ccccc43)cn12
InChIInChI=1S/C18H17N3OS/c1-13-6-4-9-17-19-14(12-21(13)17)18(22)20-10-5-11-23-16-8-3-2-7-15(16)20/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyFLWDWFIDPKRHHJ-UHFFFAOYSA-N
XLogP3.79
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone (CID 30933382) is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone is Cc1cccc2nc(C(=O)N3CCCSc4ccccc43)cn12.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone?
The InChIKey is FLWDWFIDPKRHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-13-6-4-9-17-19-14(12-21(13)17)18(22)20-10-5-11-23-16-8-3-2-7-15(16)20/h2-4,6-9,12H,5,10-11H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone?
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone has a molecular weight of 323.42 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone is sourced from PubChem (CID 30933382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).