1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone

C17H20N4O2S — CID 110111119

IUPAC1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccnc(-c3scnc3C)c2)CC1
InChIInChI=1S/C17H20N4O2S/c1-12-16(24-11-19-12)15-10-14(4-5-18-15)17(23)21-7-3-6-20(8-9-21)13(2)22/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyFHRXKGCRZWTBSG-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.21
Rot. Bonds2

About 1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 110111119) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID110111119
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccnc(-c3scnc3C)c2)CC1
InChIInChI=1S/C17H20N4O2S/c1-12-16(24-11-19-12)15-10-14(4-5-18-15)17(23)21-7-3-6-20(8-9-21)13(2)22/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyFHRXKGCRZWTBSG-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 110111119) is 1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2ccnc(-c3scnc3C)c2)CC1.
What is the InChIKey of 1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is FHRXKGCRZWTBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-12-16(24-11-19-12)15-10-14(4-5-18-15)17(23)21-7-3-6-20(8-9-21)13(2)22/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of 1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 344.44 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methyl-1,3-thiazol-5-yl)pyridine-4-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110111119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).