[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride

C16H29Cl2N5O2S — CID 119899792

IUPAC[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
SMILESCCc1nsc(N2CCCN(C(=O)C3(OC)CCNCC3)CC2)n1.Cl.Cl
InChIInChI=1S/C16H27N5O2S.2ClH/c1-3-13-18-15(24-19-13)21-10-4-9-20(11-12-21)14(22)16(23-2)5-7-17-8-6-16;;/h17H,3-12H2,1-2H3;2*1H
InChIKeyDVBAEBPXMXRXBK-UHFFFAOYSA-N
MW426.41 g/mol
LogP1.75
Rot. Bonds4

About [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride

[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride (PubChem CID 119899792) has the molecular formula C16H29Cl2N5O2S and a molecular weight of 426.41 g/mol. Its IUPAC name is [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
PubChem CID119899792
Molecular FormulaC16H29Cl2N5O2S
Molecular Weight426.41 g/mol
Exact Mass425.14
IUPAC Name[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
SMILESCCc1nsc(N2CCCN(C(=O)C3(OC)CCNCC3)CC2)n1.Cl.Cl
InChIInChI=1S/C16H27N5O2S.2ClH/c1-3-13-18-15(24-19-13)21-10-4-9-20(11-12-21)14(22)16(23-2)5-7-17-8-6-16;;/h17H,3-12H2,1-2H3;2*1H
InChIKeyDVBAEBPXMXRXBK-UHFFFAOYSA-N
XLogP1.75
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxypiperidin-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119863974
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
CID 119899809
2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119899756
azepan-1-yl-(4-methoxypiperidin-4-yl)methanone
CID 84702052
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
CID 119864358
3-ethyl-5-piperazin-1-yl-1,2,4-thiadiazole
CID 53403990
1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone
CID 113265250
(3,3-diethylpyrrolidin-1-yl)-(4-methoxypiperidin-4-yl)methanone;hydrochloride
CID 119782206
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
CID 119859716
4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 120565953
4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 120565954

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride?
The IUPAC name of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride (CID 119899792) is [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride?
The canonical SMILES for [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride is CCc1nsc(N2CCCN(C(=O)C3(OC)CCNCC3)CC2)n1.Cl.Cl.
What is the InChIKey of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride?
The InChIKey is DVBAEBPXMXRXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S.2ClH/c1-3-13-18-15(24-19-13)21-10-4-9-20(11-12-21)14(22)16(23-2)5-7-17-8-6-16;;/h17H,3-12H2,1-2H3;2*1H.
What are the key properties of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride?
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride has a molecular weight of 426.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 119899792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).