methyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate

C17H22N4O2S3 — CID 3417913

IUPACmethyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=S)N1CCCN(Cc2nccs2)CC1
InChIInChI=1S/C17H22N4O2S3/c1-12-11-26-15(16(22)23-2)14(12)19-17(24)21-6-3-5-20(7-8-21)10-13-18-4-9-25-13/h4,9,11H,3,5-8,10H2,1-2H3,(H,19,24)
InChIKeyWGUFVLOUWKGGMO-UHFFFAOYSA-N
MW410.59 g/mol
LogP3.20
Rot. Bonds4

About methyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate

methyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate (PubChem CID 3417913) has the molecular formula C17H22N4O2S3 and a molecular weight of 410.59 g/mol. Its IUPAC name is methyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate
PubChem CID3417913
Molecular FormulaC17H22N4O2S3
Molecular Weight410.59 g/mol
Exact Mass410.09
IUPAC Namemethyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=S)N1CCCN(Cc2nccs2)CC1
InChIInChI=1S/C17H22N4O2S3/c1-12-11-26-15(16(22)23-2)14(12)19-17(24)21-6-3-5-20(7-8-21)10-13-18-4-9-25-13/h4,9,11H,3,5-8,10H2,1-2H3,(H,19,24)
InChIKeyWGUFVLOUWKGGMO-UHFFFAOYSA-N
XLogP3.20
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate
CID 3846593
methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 115384916
methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate
CID 3872021
methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate
CID 3689884
methyl 3-(cyclohexanecarbonylamino)-4-methylthiophene-2-carboxylate
CID 3811641
methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate
CID 114915721
ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate
CID 3854553
methyl 4-methyl-3-(2H-triazole-4-carbonylamino)thiophene-2-carboxylate
CID 114916114
methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate
CID 114022860
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807911
methyl 3-[[2-(4-aminophenyl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 114914504
N-(2-bromo-4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbothioamide
CID 74227356

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate (CID 3417913) is methyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=S)N1CCCN(Cc2nccs2)CC1.
What is the InChIKey of methyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate?
The InChIKey is WGUFVLOUWKGGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S3/c1-12-11-26-15(16(22)23-2)14(12)19-17(24)21-6-3-5-20(7-8-21)10-13-18-4-9-25-13/h4,9,11H,3,5-8,10H2,1-2H3,(H,19,24).
What are the key properties of methyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate?
methyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate has a molecular weight of 410.59 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3417913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).