N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide

C25H28N4O3S — CID 22945944

IUPACN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide
SMILESNCc1cccc(NC(=O)CN2CCCCC(NC(=O)Cc3csc4ccccc34)C2=O)c1
InChIInChI=1S/C25H28N4O3S/c26-14-17-6-5-7-19(12-17)27-24(31)15-29-11-4-3-9-21(25(29)32)28-23(30)13-18-16-33-22-10-2-1-8-20(18)22/h1-2,5-8,10,12,16,21H,3-4,9,11,13-15,26H2,(H,27,31)(H,28,30)
InChIKeyALWNZVVWDYQUIY-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.04
Rot. Bonds7

About N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide

N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide (PubChem CID 22945944) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide
PubChem CID22945944
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide
SMILESNCc1cccc(NC(=O)CN2CCCCC(NC(=O)Cc3csc4ccccc34)C2=O)c1
InChIInChI=1S/C25H28N4O3S/c26-14-17-6-5-7-19(12-17)27-24(31)15-29-11-4-3-9-21(25(29)32)28-23(30)13-18-16-33-22-10-2-1-8-20(18)22/h1-2,5-8,10,12,16,21H,3-4,9,11,13-15,26H2,(H,27,31)(H,28,30)
InChIKeyALWNZVVWDYQUIY-UHFFFAOYSA-N
XLogP3.04
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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]-5-(4-methylphenyl)pentanamide;ethane
CID 142114377
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-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane
CID 142114286
N-[3-(aminomethyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 16779298
N-[3-(aminomethyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 16779184
N-[3-(aminomethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 16786515
1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 106257725
N-[3-(aminomethyl)phenyl]-2-(4-cyclopropylpiperazin-1-yl)acetamide
CID 61440797
N-[3-(aminomethyl)phenyl]-2-morpholin-4-ylacetamide
CID 16779234
N-[3-(aminomethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43628447

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide?
The IUPAC name of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide (CID 22945944) is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide.
What is the SMILES notation for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide?
The canonical SMILES for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide is NCc1cccc(NC(=O)CN2CCCCC(NC(=O)Cc3csc4ccccc34)C2=O)c1.
What is the InChIKey of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide?
The InChIKey is ALWNZVVWDYQUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c26-14-17-6-5-7-19(12-17)27-24(31)15-29-11-4-3-9-21(25(29)32)28-23(30)13-18-16-33-22-10-2-1-8-20(18)22/h1-2,5-8,10,12,16,21H,3-4,9,11,13-15,26H2,(H,27,31)(H,28,30).
What are the key properties of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide?
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide has a molecular weight of 464.59 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide is sourced from PubChem (CID 22945944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).