1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea

C16H27N3OS — CID 121057602

IUPAC1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea
SMILESCC(C)(C)NC(=O)NCC1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C16H27N3OS/c1-16(2,3)18-15(20)17-10-13-4-7-19(8-5-13)11-14-6-9-21-12-14/h6,9,12-13H,4-5,7-8,10-11H2,1-3H3,(H2,17,18,20)
InChIKeyIRBGAIDDJXFAGM-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.06
Rot. Bonds4

About 1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea

1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea (PubChem CID 121057602) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea
PubChem CID121057602
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea
SMILESCC(C)(C)NC(=O)NCC1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C16H27N3OS/c1-16(2,3)18-15(20)17-10-13-4-7-19(8-5-13)11-14-6-9-21-12-14/h6,9,12-13H,4-5,7-8,10-11H2,1-3H3,(H2,17,18,20)
InChIKeyIRBGAIDDJXFAGM-UHFFFAOYSA-N
XLogP3.06
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea with MolForge

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Related Compounds

N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 121057584
1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea
CID 71796742
N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 131946230
methyl 1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 62027274
N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 131898411
3-thiophen-2-yl-N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide
CID 71961623
1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea
CID 100687480
2-methoxy-N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 62592940
2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethanol
CID 121200335
N-[[5-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]pyrazin-2-yl]methyl]acetamide
CID 110116947
ethyl N-methyl-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]carbamate
CID 75439221
[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanol
CID 129367813

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea (CID 121057602) is 1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea is CC(C)(C)NC(=O)NCC1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea?
The InChIKey is IRBGAIDDJXFAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-16(2,3)18-15(20)17-10-13-4-7-19(8-5-13)11-14-6-9-21-12-14/h6,9,12-13H,4-5,7-8,10-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea?
1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea has a molecular weight of 309.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 121057602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).