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

C17H23FN6OS — CID 146628912

IUPACN-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-4-methyl-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCCN(C)C(Cc3ncc(F)cn3)C2)s1
InChIInChI=1S/C17H23FN6OS/c1-12(25)22-17-21-9-15(26-17)11-24-5-3-4-23(2)14(10-24)6-16-19-7-13(18)8-20-16/h7-9,14H,3-6,10-11H2,1-2H3,(H,21,22,25)
InChIKeySIMKWEPSDGZWOU-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.78
Rot. Bonds5

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

N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-4-methyl-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 146628912) has the molecular formula C17H23FN6OS and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-4-methyl-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-4-methyl-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID146628912
Molecular FormulaC17H23FN6OS
Molecular Weight378.48 g/mol
Exact Mass378.16
IUPAC NameN-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-4-methyl-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCCN(C)C(Cc3ncc(F)cn3)C2)s1
InChIInChI=1S/C17H23FN6OS/c1-12(25)22-17-21-9-15(26-17)11-24-5-3-4-23(2)14(10-24)6-16-19-7-13(18)8-20-16/h7-9,14H,3-6,10-11H2,1-2H3,(H,21,22,25)
InChIKeySIMKWEPSDGZWOU-UHFFFAOYSA-N
XLogP1.78
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.78
H-Bond Donors ≤ 51
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]-4-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]-4-methyl-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 146628912) is N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-4-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]-4-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]-4-methyl-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCCN(C)C(Cc3ncc(F)cn3)C2)s1.
What is the InChIKey of N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-4-methyl-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is SIMKWEPSDGZWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6OS/c1-12(25)22-17-21-9-15(26-17)11-24-5-3-4-23(2)14(10-24)6-16-19-7-13(18)8-20-16/h7-9,14H,3-6,10-11H2,1-2H3,(H,21,22,25).
What are the key properties of N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-4-methyl-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]-4-methyl-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 378.48 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 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]-4-methyl-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 146628912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).