methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate

C16H25N3O3S — CID 94813602

IUPACmethyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)N[C@@H](C)c2cc(C)sc2C)CC1
InChIInChI=1S/C16H25N3O3S/c1-10-9-14(12(3)23-10)11(2)17-15(20)18-13-5-7-19(8-6-13)16(21)22-4/h9,11,13H,5-8H2,1-4H3,(H2,17,18,20)/t11-/m0/s1
InChIKeyWZOBXCMLGMORPO-NSHDSACASA-N
MW339.46 g/mol
LogP2.96
Rot. Bonds3

About methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate

methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 94813602) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate
PubChem CID94813602
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Namemethyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)N[C@@H](C)c2cc(C)sc2C)CC1
InChIInChI=1S/C16H25N3O3S/c1-10-9-14(12(3)23-10)11(2)17-15(20)18-13-5-7-19(8-6-13)16(21)22-4/h9,11,13H,5-8H2,1-4H3,(H2,17,18,20)/t11-/m0/s1
InChIKeyWZOBXCMLGMORPO-NSHDSACASA-N
XLogP2.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
2-(cyclopropylmethylamino)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]acetamide
CID 60866013
4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66238560
1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-N,4-N-diethylpiperidine-1,4-dicarboxamide
CID 51128770
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 43628723
ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate
CID 51728637
2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974946
tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate
CID 123924655
ethyl 4-[1-(3-chlorophenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 55457285
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-piperidin-4-ylacetamide
CID 54910487
methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate
CID 51962721
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]cyclohexanamine
CID 43096415

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate (CID 94813602) is methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate is COC(=O)N1CCC(NC(=O)N[C@@H](C)c2cc(C)sc2C)CC1.
What is the InChIKey of methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is WZOBXCMLGMORPO-NSHDSACASA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-10-9-14(12(3)23-10)11(2)17-15(20)18-13-5-7-19(8-6-13)16(21)22-4/h9,11,13H,5-8H2,1-4H3,(H2,17,18,20)/t11-/m0/s1.
What are the key properties of methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate?
methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 94813602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).