ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate

C29H32N6O5S — CID 10144764

IUPACethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate
SMILES[H]/N=C(\N)c1ccc2ccc(CN3c4ccc(OC5CCN(/C(N)=N/[H])CC5)cc4C=C(C(=O)OCC)S3(=O)=O)cc2c1
InChIInChI=1S/C29H32N6O5S/c1-2-39-28(36)26-16-22-15-24(40-23-9-11-34(12-10-23)29(32)33)7-8-25(22)35(41(26,37)38)17-18-3-4-19-5-6-20(27(30)31)14-21(19)13-18/h3-8,13-16,23H,2,9-12,17H2,1H3,(H3,30,31)(H3,32,33)
InChIKeyUVVUCHDUPUJGKJ-UHFFFAOYSA-N
MW576.68 g/mol
LogP3.11
Rot. Bonds7

About ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate

ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate (PubChem CID 10144764) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate
PubChem CID10144764
Molecular FormulaC29H32N6O5S
Molecular Weight576.68 g/mol
Exact Mass576.22
IUPAC Nameethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate
SMILES[H]/N=C(\N)c1ccc2ccc(CN3c4ccc(OC5CCN(/C(N)=N/[H])CC5)cc4C=C(C(=O)OCC)S3(=O)=O)cc2c1
InChIInChI=1S/C29H32N6O5S/c1-2-39-28(36)26-16-22-15-24(40-23-9-11-34(12-10-23)29(32)33)7-8-25(22)35(41(26,37)38)17-18-3-4-19-5-6-20(27(30)31)14-21(19)13-18/h3-8,13-16,23H,2,9-12,17H2,1H3,(H3,30,31)(H3,32,33)
InChIKeyUVVUCHDUPUJGKJ-UHFFFAOYSA-N
XLogP3.11
TPSA175.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
CID 10345176
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 139614547
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylindole-4-carboxylic acid
CID 66575067
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10168786
3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide
CID 54061900
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
CID 15392363
7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide
CID 15392310
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate?
The IUPAC name of ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate (CID 10144764) is ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate?
The canonical SMILES for ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate is [H]/N=C(\N)c1ccc2ccc(CN3c4ccc(OC5CCN(/C(N)=N/[H])CC5)cc4C=C(C(=O)OCC)S3(=O)=O)cc2c1.
What is the InChIKey of ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate?
The InChIKey is UVVUCHDUPUJGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-2-39-28(36)26-16-22-15-24(40-23-9-11-34(12-10-23)29(32)33)7-8-25(22)35(41(26,37)38)17-18-3-4-19-5-6-20(27(30)31)14-21(19)13-18/h3-8,13-16,23H,2,9-12,17H2,1H3,(H3,30,31)(H3,32,33).
What are the key properties of ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate?
ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate has a molecular weight of 576.68 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate is sourced from PubChem (CID 10144764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).