[1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

C17H21N3O2S — CID 124619981

IUPAC[1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESCOCCn1ccc(C(=O)N2C[C@H](C)CSc3ccccc32)n1
InChIInChI=1S/C17H21N3O2S/c1-13-11-20(15-5-3-4-6-16(15)23-12-13)17(21)14-7-8-19(18-14)9-10-22-2/h3-8,13H,9-12H2,1-2H3/t13-/m0/s1
InChIKeyMGUIVCZBCCGQRN-ZDUSSCGKSA-N
MW331.44 g/mol
LogP2.92
Rot. Bonds4

About [1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

[1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (PubChem CID 124619981) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.

Molecular Properties

Compound Name[1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
PubChem CID124619981
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESCOCCn1ccc(C(=O)N2C[C@H](C)CSc3ccccc32)n1
InChIInChI=1S/C17H21N3O2S/c1-13-11-20(15-5-3-4-6-16(15)23-12-13)17(21)14-7-8-19(18-14)9-10-22-2/h3-8,13H,9-12H2,1-2H3/t13-/m0/s1
InChIKeyMGUIVCZBCCGQRN-ZDUSSCGKSA-N
XLogP2.92
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The IUPAC name of [1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (CID 124619981) is [1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.
What is the SMILES notation for [1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The canonical SMILES for [1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is COCCn1ccc(C(=O)N2C[C@H](C)CSc3ccccc32)n1.
What is the InChIKey of [1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The InChIKey is MGUIVCZBCCGQRN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-13-11-20(15-5-3-4-6-16(15)23-12-13)17(21)14-7-8-19(18-14)9-10-22-2/h3-8,13H,9-12H2,1-2H3/t13-/m0/s1.
What are the key properties of [1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
[1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone has a molecular weight of 331.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)pyrazol-3-yl]-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is sourced from PubChem (CID 124619981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).