[4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone

C18H21N3O2S — CID 86847767

IUPAC[4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESCCc1ncc(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C18H21N3O2S/c1-2-16-19-13-15(24-16)18(23)21-10-6-9-20(11-12-21)17(22)14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3
InChIKeyOFANXLRNGNQSQE-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.69
Rot. Bonds3

About [4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone

[4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 86847767) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID86847767
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESCCc1ncc(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C18H21N3O2S/c1-2-16-19-13-15(24-16)18(23)21-10-6-9-20(11-12-21)17(22)14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3
InChIKeyOFANXLRNGNQSQE-UHFFFAOYSA-N
XLogP2.69
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethyl-1,3-thiazol-5-yl)-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methanone
CID 95346732
(2-ethyl-1,3-thiazol-5-yl)-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 95143740
(2-ethyl-1,3-thiazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 48573234
(2-ethyl-1,3-thiazol-5-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110907783
(2-ethyl-1,3-thiazol-5-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 48572330
[(4R)-4-[(6-amino-3-pyridinyl)amino]azepan-1-yl]-(2-ethyl-1,3-thiazol-5-yl)methanone
CID 129341877
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124684594
2-[4-(2-ethyl-1,3-thiazole-5-carbonyl)morpholin-3-yl]-1-phenylethanone
CID 75426196
(2-ethyl-1,3-thiazol-5-yl)-[4-(2-methylpropoxy)piperidin-1-yl]methanone
CID 48579290
methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 69199219
[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
CID 74250244

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone (CID 86847767) is [4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone is CCc1ncc(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)s1.
What is the InChIKey of [4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is OFANXLRNGNQSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-2-16-19-13-15(24-16)18(23)21-10-6-9-20(11-12-21)17(22)14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3.
What are the key properties of [4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
[4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 343.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 86847767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).