N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane

C27H36N6O3S — CID 142114286

IUPACN-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane
SMILESCC.NCc1cccc(NC(=O)CN2CCCCC(NC(O)Cc3csc(-c4cnccn4)c3)C2=O)c1
InChIInChI=1S/C25H30N6O3S.C2H6/c26-13-17-4-3-5-19(10-17)29-24(33)15-31-9-2-1-6-20(25(31)34)30-23(32)12-18-11-22(35-16-18)21-14-27-7-8-28-21;1-2/h3-5,7-8,10-11,14,16,20,23,30,32H,1-2,6,9,12-13,15,26H2,(H,29,33);1-2H3
InChIKeyDPJSYUPIFKOWCZ-UHFFFAOYSA-N
MW524.69 g/mol
LogP3.16
Rot. Bonds9

About N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane

N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane (PubChem CID 142114286) has the molecular formula C27H36N6O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane
PubChem CID142114286
Molecular FormulaC27H36N6O3S
Molecular Weight524.69 g/mol
Exact Mass524.26
IUPAC NameN-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane
SMILESCC.NCc1cccc(NC(=O)CN2CCCCC(NC(O)Cc3csc(-c4cnccn4)c3)C2=O)c1
InChIInChI=1S/C25H30N6O3S.C2H6/c26-13-17-4-3-5-19(10-17)29-24(33)15-31-9-2-1-6-20(25(31)34)30-23(32)12-18-11-22(35-16-18)21-14-27-7-8-28-21;1-2/h3-5,7-8,10-11,14,16,20,23,30,32H,1-2,6,9,12-13,15,26H2,(H,29,33);1-2H3
InChIKeyDPJSYUPIFKOWCZ-UHFFFAOYSA-N
XLogP3.16
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide
CID 22945944
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane
CID 142114377
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide
CID 22945990
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide
CID 22945974
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide
CID 74011862
N-[3-(aminomethyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 16779184
N-[3-(aminomethyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 16779298
2-(3-hydroxy-2-oxoazepan-1-yl)-N-(2-phenyl-4-pyridinyl)acetamide
CID 131962297
N-[3-(aminomethyl)phenyl]-2-(4-cyclopropylpiperazin-1-yl)acetamide
CID 61440797
N-[3-(aminomethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 16786515
N-[3-(aminomethyl)phenyl]-2-[cyclohexyl(methyl)amino]acetamide
CID 16782283
N-[3-(aminomethyl)phenyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 106836739

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane?
The IUPAC name of N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane (CID 142114286) is N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane is CC.NCc1cccc(NC(=O)CN2CCCCC(NC(O)Cc3csc(-c4cnccn4)c3)C2=O)c1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane?
The InChIKey is DPJSYUPIFKOWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S.C2H6/c26-13-17-4-3-5-19(10-17)29-24(33)15-31-9-2-1-6-20(25(31)34)30-23(32)12-18-11-22(35-16-18)21-14-27-7-8-28-21;1-2/h3-5,7-8,10-11,14,16,20,23,30,32H,1-2,6,9,12-13,15,26H2,(H,29,33);1-2H3.
What are the key properties of N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane?
N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane has a molecular weight of 524.69 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane is sourced from PubChem (CID 142114286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).