[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

C17H21FN4OS — CID 138380165

IUPAC[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2CCCN(c3ncccc3F)CC2)cs1
InChIInChI=1S/C17H21FN4OS/c1-2-5-15-20-14(12-24-15)17(23)22-9-4-8-21(10-11-22)16-13(18)6-3-7-19-16/h3,6-7,12H,2,4-5,8-11H2,1H3
InChIKeyWQMYYJAEHYPQOT-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.98
Rot. Bonds4

About [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (PubChem CID 138380165) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
PubChem CID138380165
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2CCCN(c3ncccc3F)CC2)cs1
InChIInChI=1S/C17H21FN4OS/c1-2-5-15-20-14(12-24-15)17(23)22-9-4-8-21(10-11-22)16-13(18)6-3-7-19-16/h3,6-7,12H,2,4-5,8-11H2,1H3
InChIKeyWQMYYJAEHYPQOT-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (CID 138380165) is [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is CCCc1nc(C(=O)N2CCCN(c3ncccc3F)CC2)cs1.
What is the InChIKey of [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The InChIKey is WQMYYJAEHYPQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-2-5-15-20-14(12-24-15)17(23)22-9-4-8-21(10-11-22)16-13(18)6-3-7-19-16/h3,6-7,12H,2,4-5,8-11H2,1H3.
What are the key properties of [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone has a molecular weight of 348.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 138380165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).