[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

C25H30N3OS+ — CID 9298013

IUPAC[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(C[NH2+][C@H](c1ccccc1)c1cccs1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C25H29N3OS/c29-24(19-26-25(23-11-8-18-30-23)20-9-4-3-5-10-20)27-21-12-14-22(15-13-21)28-16-6-1-2-7-17-28/h3-5,8-15,18,25-26H,1-2,6-7,16-17,19H2,(H,27,29)/p+1/t25-/m1/s1
InChIKeyNNBODUYSYNVXCN-RUZDIDTESA-O
MW420.60 g/mol
LogP4.42
Rot. Bonds7

About [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 9298013) has the molecular formula C25H30N3OS+ and a molecular weight of 420.60 g/mol. Its IUPAC name is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID9298013
Molecular FormulaC25H30N3OS+
Molecular Weight420.60 g/mol
Exact Mass420.21
IUPAC Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(C[NH2+][C@H](c1ccccc1)c1cccs1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C25H29N3OS/c29-24(19-26-25(23-11-8-18-30-23)20-9-4-3-5-10-20)27-21-12-14-22(15-13-21)28-16-6-1-2-7-17-28/h3-5,8-15,18,25-26H,1-2,6-7,16-17,19H2,(H,27,29)/p+1/t25-/m1/s1
InChIKeyNNBODUYSYNVXCN-RUZDIDTESA-O
XLogP4.42
TPSA48.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9029961
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050415
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051091
[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051415
[(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium
CID 8593365
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 9297150
1-(4-piperidin-1-ylphenyl)-3-thiophen-2-ylurea
CID 108889200
[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866073
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769422
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865511

Frequently Asked Questions

What is the IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (CID 9298013) is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is O=C(C[NH2+][C@H](c1ccccc1)c1cccs1)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is NNBODUYSYNVXCN-RUZDIDTESA-O. The full InChI is InChI=1S/C25H29N3OS/c29-24(19-26-25(23-11-8-18-30-23)20-9-4-3-5-10-20)27-21-12-14-22(15-13-21)28-16-6-1-2-7-17-28/h3-5,8-15,18,25-26H,1-2,6-7,16-17,19H2,(H,27,29)/p+1/t25-/m1/s1.
What are the key properties of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 420.60 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9298013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).