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

C16H18N4O2S — CID 110111120

IUPAC1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cccnc2-c2cncs2)CC1
InChIInChI=1S/C16H18N4O2S/c1-12(21)19-6-3-7-20(9-8-19)16(22)13-4-2-5-18-15(13)14-10-17-11-23-14/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyMMWOJZQEHIOURT-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.90
Rot. Bonds2

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

1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 110111120) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID110111120
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cccnc2-c2cncs2)CC1
InChIInChI=1S/C16H18N4O2S/c1-12(21)19-6-3-7-20(9-8-19)16(22)13-4-2-5-18-15(13)14-10-17-11-23-14/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyMMWOJZQEHIOURT-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825
[2-(4-methylsulfonylphenyl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 74242283
[2-(5-amino-3-pyridinyl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 74240099
(2-hydrazinyl-3-pyridinyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 62234639
[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone
CID 110121419
[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone
CID 110121418
[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone
CID 118174797
[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone
CID 110140407
azepan-1-yl-[1-[2-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
CID 46390269
azetidin-1-yl-(3-iodo-4-pyridinyl)methanone
CID 130650791
[2-(2-methoxy-5-methylphenyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 74249651
[2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 56884668

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 110111120) is 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2cccnc2-c2cncs2)CC1.
What is the InChIKey of 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is MMWOJZQEHIOURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-12(21)19-6-3-7-20(9-8-19)16(22)13-4-2-5-18-15(13)14-10-17-11-23-14/h2,4-5,10-11H,3,6-9H2,1H3.
What are the key properties of 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 330.41 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110111120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).