1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea

C16H27N3O2S — CID 95768876

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
SMILESC[C@H](Cc1ccsc1)NC(=O)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C16H27N3O2S/c1-13(10-14-4-9-22-11-14)18-15(20)17-12-16(19(2)3)5-7-21-8-6-16/h4,9,11,13H,5-8,10,12H2,1-3H3,(H2,17,18,20)/t13-/m1/s1
InChIKeyPUPVBCSTDGPRIC-CYBMUJFWSA-N
MW325.48 g/mol
LogP2.09
Rot. Bonds6

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea (PubChem CID 95768876) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
PubChem CID95768876
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
SMILESC[C@H](Cc1ccsc1)NC(=O)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C16H27N3O2S/c1-13(10-14-4-9-22-11-14)18-15(20)17-12-16(19(2)3)5-7-21-8-6-16/h4,9,11,13H,5-8,10,12H2,1-3H3,(H2,17,18,20)/t13-/m1/s1
InChIKeyPUPVBCSTDGPRIC-CYBMUJFWSA-N
XLogP2.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea with MolForge

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Related Compounds

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea
CID 95768873
1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea
CID 137497942
1-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-(dimethylamino)-5-hydroxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 162227708
1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 137497943
1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 160630879
N-(1-thiophen-3-ylpropan-2-yl)morpholine-4-carboxamide
CID 115589977
2-hydroxy-3-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 66165511
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 96518518
2-[[2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61475979
(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838978
2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65223500
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 97157179

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea (CID 95768876) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea is C[C@H](Cc1ccsc1)NC(=O)NCC1(N(C)C)CCOCC1.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea?
The InChIKey is PUPVBCSTDGPRIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-13(10-14-4-9-22-11-14)18-15(20)17-12-16(19(2)3)5-7-21-8-6-16/h4,9,11,13H,5-8,10,12H2,1-3H3,(H2,17,18,20)/t13-/m1/s1.
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea has a molecular weight of 325.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea is sourced from PubChem (CID 95768876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).