ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate

C18H30ClN5O2S — CID 3786242

IUPACethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=S)N1CCCN(Cc2c(C)nn(C)c2Cl)CC1
InChIInChI=1S/C18H30ClN5O2S/c1-4-26-16(25)7-5-8-20-18(27)24-10-6-9-23(11-12-24)13-15-14(2)21-22(3)17(15)19/h4-13H2,1-3H3,(H,20,27)
InChIKeyKZHSTCBOOLRGPJ-UHFFFAOYSA-N
MW415.99 g/mol
LogP2.11
Rot. Bonds7

About ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate

ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate (PubChem CID 3786242) has the molecular formula C18H30ClN5O2S and a molecular weight of 415.99 g/mol. Its IUPAC name is ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate
PubChem CID3786242
Molecular FormulaC18H30ClN5O2S
Molecular Weight415.99 g/mol
Exact Mass415.18
IUPAC Nameethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=S)N1CCCN(Cc2c(C)nn(C)c2Cl)CC1
InChIInChI=1S/C18H30ClN5O2S/c1-4-26-16(25)7-5-8-20-18(27)24-10-6-9-23(11-12-24)13-15-14(2)21-22(3)17(15)19/h4-13H2,1-3H3,(H,20,27)
InChIKeyKZHSTCBOOLRGPJ-UHFFFAOYSA-N
XLogP2.11
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 3708697
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 74224223
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane
CID 54918224
ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 29219326
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
CID 74224906
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 54920320
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 51301699
2-[2,4-bis(trifluoromethyl)phenyl]-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3314625
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 138383559
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one
CID 3778508
ethyl 5-(azetidin-1-yl)pentanoate
CID 166535323
ethyl 6-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carbonyl]amino]hexanoate
CID 3699882

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate?
The IUPAC name of ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate (CID 3786242) is ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate is CCOC(=O)CCCNC(=S)N1CCCN(Cc2c(C)nn(C)c2Cl)CC1.
What is the InChIKey of ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate?
The InChIKey is KZHSTCBOOLRGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN5O2S/c1-4-26-16(25)7-5-8-20-18(27)24-10-6-9-23(11-12-24)13-15-14(2)21-22(3)17(15)19/h4-13H2,1-3H3,(H,20,27).
What are the key properties of ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate?
ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate has a molecular weight of 415.99 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate is sourced from PubChem (CID 3786242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).