1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea

C15H23N3O2S — CID 94161198

IUPAC1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea
SMILESC[C@H](NC(=O)NCCN1CCCCCC1=O)c1cccs1
InChIInChI=1S/C15H23N3O2S/c1-12(13-6-5-11-21-13)17-15(20)16-8-10-18-9-4-2-3-7-14(18)19/h5-6,11-12H,2-4,7-10H2,1H3,(H2,16,17,20)/t12-/m0/s1
InChIKeyKRXZVFSVKCXIKC-LBPRGKRZSA-N
MW309.43 g/mol
LogP2.51
Rot. Bonds5

About 1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea

1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea (PubChem CID 94161198) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea
PubChem CID94161198
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea
SMILESC[C@H](NC(=O)NCCN1CCCCCC1=O)c1cccs1
InChIInChI=1S/C15H23N3O2S/c1-12(13-6-5-11-21-13)17-15(20)16-8-10-18-9-4-2-3-7-14(18)19/h5-6,11-12H,2-4,7-10H2,1H3,(H2,16,17,20)/t12-/m0/s1
InChIKeyKRXZVFSVKCXIKC-LBPRGKRZSA-N
XLogP2.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea with MolForge

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Related Compounds

1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(1-thiophen-2-ylethyl)urea
CID 51077775
2-methyl-1-(2-piperidin-1-ylethyl)-3-(1-thiophen-2-ylethyl)guanidine
CID 75420963
N-[2-(2-oxopiperidin-1-yl)ethyl]-2,2-diphenylacetamide
CID 110722740
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111501079
N-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51084945
2-methyl-1-(2-piperidin-1-ylethyl)-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 75420962
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)urea
CID 51083632
N-[2-(2-oxopiperidin-1-yl)ethyl]propanamide
CID 110722707
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 78887945
(2R)-N-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-thiophen-2-ylpropanamide
CID 95905607
2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid
CID 104686244
1-[(2R)-2-morpholin-4-ylpropyl]-3-[(1S)-1-thiophen-2-ylethyl]urea
CID 94028317

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea?
The IUPAC name of 1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea (CID 94161198) is 1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea is C[C@H](NC(=O)NCCN1CCCCCC1=O)c1cccs1.
What is the InChIKey of 1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea?
The InChIKey is KRXZVFSVKCXIKC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-12(13-6-5-11-21-13)17-15(20)16-8-10-18-9-4-2-3-7-14(18)19/h5-6,11-12H,2-4,7-10H2,1H3,(H2,16,17,20)/t12-/m0/s1.
What are the key properties of 1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea?
1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea has a molecular weight of 309.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-oxoazepan-1-yl)ethyl]-3-[(1S)-1-thiophen-2-ylethyl]urea is sourced from PubChem (CID 94161198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).