tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate

C33H46N8O5S — CID 162376071

IUPACtert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate
SMILESCN1CCN(c2cc(OC3CCCN(C(=O)OC(C)(C)C)CC3)cc(/C(N)=N\OC(=O)C3(C)CCCc4sc(N)c(C#N)c43)n2)CC1
InChIInChI=1S/C33H46N8O5S/c1-32(2,3)45-31(43)41-12-7-8-21(10-13-41)44-22-18-24(37-26(19-22)40-16-14-39(5)15-17-40)28(35)38-46-30(42)33(4)11-6-9-25-27(33)23(20-34)29(36)47-25/h18-19,21H,6-17,36H2,1-5H3,(H2,35,38)
InChIKeyDOYDWYBNZGVCGT-UHFFFAOYSA-N
MW666.85 g/mol
LogP3.97
Rot. Bonds6

About tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate

tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate (PubChem CID 162376071) has the molecular formula C33H46N8O5S and a molecular weight of 666.85 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate
PubChem CID162376071
Molecular FormulaC33H46N8O5S
Molecular Weight666.85 g/mol
Exact Mass666.33
IUPAC Nametert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate
SMILESCN1CCN(c2cc(OC3CCCN(C(=O)OC(C)(C)C)CC3)cc(/C(N)=N\OC(=O)C3(C)CCCc4sc(N)c(C#N)c43)n2)CC1
InChIInChI=1S/C33H46N8O5S/c1-32(2,3)45-31(43)41-12-7-8-21(10-13-41)44-22-18-24(37-26(19-22)40-16-14-39(5)15-17-40)28(35)38-46-30(42)33(4)11-6-9-25-27(33)23(20-34)29(36)47-25/h18-19,21H,6-17,36H2,1-5H3,(H2,35,38)
InChIKeyDOYDWYBNZGVCGT-UHFFFAOYSA-N
XLogP3.97
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-chloropyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 168833399
tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 168833728
[amino-[6-(4-methylpiperazin-1-yl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]oxy-2-pyridinyl]methylidene]azanium
CID 162375996
tert-butyl (2S)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 168833410
tert-butyl 4-[[2-carbamimidoyl-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 162375837
(4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833474
tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 168833492
2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376160
2-amino-N-[amino-[4-piperazin-1-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376234
2-amino-N-[amino-[6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-4-piperazin-1-yl-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162376102
[C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium
CID 162375722
tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate
CID 162375743

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate (CID 162376071) is tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate is CN1CCN(c2cc(OC3CCCN(C(=O)OC(C)(C)C)CC3)cc(/C(N)=N\OC(=O)C3(C)CCCc4sc(N)c(C#N)c43)n2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate?
The InChIKey is DOYDWYBNZGVCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N8O5S/c1-32(2,3)45-31(43)41-12-7-8-21(10-13-41)44-22-18-24(37-26(19-22)40-16-14-39(5)15-17-40)28(35)38-46-30(42)33(4)11-6-9-25-27(33)23(20-34)29(36)47-25/h18-19,21H,6-17,36H2,1-5H3,(H2,35,38).
What are the key properties of tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate?
tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate has a molecular weight of 666.85 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(E)-N'-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl)oxycarbamimidoyl]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]oxy]azepane-1-carboxylate is sourced from PubChem (CID 162376071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).