(4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

C18H24N4OS — CID 43074850

IUPAC(4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C18H24N4OS/c1-3-16-17(24-20-19-16)18(23)22-10-4-9-21(11-12-22)13-15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3
InChIKeyZSQPTIONNWRWSI-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.76
Rot. Bonds4

About (4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

(4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 43074850) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID43074850
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C18H24N4OS/c1-3-16-17(24-20-19-16)18(23)22-10-4-9-21(11-12-22)13-15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3
InChIKeyZSQPTIONNWRWSI-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 46636607
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 51206243
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
CID 55902501
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 80660823
(4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 94083096
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38429477
(4-ethylthiadiazol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 30543853
1H-indazol-3-yl-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30951232
(4-ethylthiadiazol-5-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95353960
(4-ethylthiadiazol-5-yl)-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500686
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Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 43074850) is (4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is CCc1nnsc1C(=O)N1CCCN(Cc2ccc(C)cc2)CC1.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ZSQPTIONNWRWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-3-16-17(24-20-19-16)18(23)22-10-4-9-21(11-12-22)13-15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of (4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
(4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 344.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 43074850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).