methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate

C17H27N3O3S2 — CID 3801358

IUPACmethyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)N1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C17H27N3O3S2/c1-23-16(21)15(5-10-24-2)18-17(22)20-7-3-6-19(8-9-20)12-14-4-11-25-13-14/h4,11,13,15H,3,5-10,12H2,1-2H3,(H,18,22)
InChIKeyFMCOIAWOQCNVTG-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.26
Rot. Bonds7

About methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate

methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate (PubChem CID 3801358) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate
PubChem CID3801358
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Namemethyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)N1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C17H27N3O3S2/c1-23-16(21)15(5-10-24-2)18-17(22)20-7-3-6-19(8-9-20)12-14-4-11-25-13-14/h4,11,13,15H,3,5-10,12H2,1-2H3,(H,18,22)
InChIKeyFMCOIAWOQCNVTG-UHFFFAOYSA-N
XLogP2.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate with MolForge

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Related Compounds

methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3341859
methyl 4-methylsulfanyl-2-(morpholine-4-carbonylamino)butanoate
CID 3285258
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate
CID 45371520
N'-(4-methylbenzoyl)-4-(thiophen-3-ylmethyl)piperazine-1-carbohydrazide
CID 17412335
methyl 1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 62027274
N-[(2S)-1-imidazol-1-ylpropan-2-yl]-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 95127355
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562
1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 3853424
N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 56538627

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate (CID 3801358) is methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate is COC(=O)C(CCSC)NC(=O)N1CCCN(Cc2ccsc2)CC1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate?
The InChIKey is FMCOIAWOQCNVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-23-16(21)15(5-10-24-2)18-17(22)20-7-3-6-19(8-9-20)12-14-4-11-25-13-14/h4,11,13,15H,3,5-10,12H2,1-2H3,(H,18,22).
What are the key properties of methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate?
methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate has a molecular weight of 385.56 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate is sourced from PubChem (CID 3801358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).