[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone

C17H21FN6O2S — CID 138383090

IUPAC[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCCN(c2ncc(F)c(N3CCOCC3)n2)CC1
InChIInChI=1S/C17H21FN6O2S/c18-13-10-19-17(21-15(13)22-6-8-26-9-7-22)24-3-1-2-23(4-5-24)16(25)14-11-27-12-20-14/h10-12H,1-9H2
InChIKeyOSKIHJRQIVNWTB-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.26
Rot. Bonds3

About [4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone

[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 138383090) has the molecular formula C17H21FN6O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is [4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID138383090
Molecular FormulaC17H21FN6O2S
Molecular Weight392.46 g/mol
Exact Mass392.14
IUPAC Name[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCCN(c2ncc(F)c(N3CCOCC3)n2)CC1
InChIInChI=1S/C17H21FN6O2S/c18-13-10-19-17(21-15(13)22-6-8-26-9-7-22)24-3-1-2-23(4-5-24)16(25)14-11-27-12-20-14/h10-12H,1-9H2
InChIKeyOSKIHJRQIVNWTB-UHFFFAOYSA-N
XLogP1.26
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone (CID 138383090) is [4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCCN(c2ncc(F)c(N3CCOCC3)n2)CC1.
What is the InChIKey of [4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is OSKIHJRQIVNWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O2S/c18-13-10-19-17(21-15(13)22-6-8-26-9-7-22)24-3-1-2-23(4-5-24)16(25)14-11-27-12-20-14/h10-12H,1-9H2.
What are the key properties of [4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone?
[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 392.46 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 138383090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).