N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C16H21FN6OS — CID 146628968

IUPACN-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCCNC(Cc3ncc(F)cn3)C2)s1
InChIInChI=1S/C16H21FN6OS/c1-11(24)22-16-21-8-14(25-16)10-23-4-2-3-18-13(9-23)5-15-19-6-12(17)7-20-15/h6-8,13,18H,2-5,9-10H2,1H3,(H,21,22,24)
InChIKeyGPAQDAUYJFOGSF-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.44
Rot. Bonds5

About N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 146628968) has the molecular formula C16H21FN6OS and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID146628968
Molecular FormulaC16H21FN6OS
Molecular Weight364.45 g/mol
Exact Mass364.15
IUPAC NameN-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCCNC(Cc3ncc(F)cn3)C2)s1
InChIInChI=1S/C16H21FN6OS/c1-11(24)22-16-21-8-14(25-16)10-23-4-2-3-18-13(9-23)5-15-19-6-12(17)7-20-15/h6-8,13,18H,2-5,9-10H2,1H3,(H,21,22,24)
InChIKeyGPAQDAUYJFOGSF-UHFFFAOYSA-N
XLogP1.44
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 146628968) is N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCCNC(Cc3ncc(F)cn3)C2)s1.
What is the InChIKey of N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is GPAQDAUYJFOGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6OS/c1-11(24)22-16-21-8-14(25-16)10-23-4-2-3-18-13(9-23)5-15-19-6-12(17)7-20-15/h6-8,13,18H,2-5,9-10H2,1H3,(H,21,22,24).
What are the key properties of N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 364.45 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 146628968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).