1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea

C24H33N3OS — CID 86876605

IUPAC1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
SMILESCC(c1ccccc1)N(CC1CC1)C(=O)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C24H33N3OS/c1-19(22-6-3-2-4-7-22)27(17-21-9-10-21)24(28)25-16-20-11-13-26(14-12-20)18-23-8-5-15-29-23/h2-8,15,19-21H,9-14,16-18H2,1H3,(H,25,28)
InChIKeyYBCCQOLPIOHAMC-UHFFFAOYSA-N
MW411.62 g/mol
LogP5.14
Rot. Bonds8

About 1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea

1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea (PubChem CID 86876605) has the molecular formula C24H33N3OS and a molecular weight of 411.62 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
PubChem CID86876605
Molecular FormulaC24H33N3OS
Molecular Weight411.62 g/mol
Exact Mass411.23
IUPAC Name1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
SMILESCC(c1ccccc1)N(CC1CC1)C(=O)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C24H33N3OS/c1-19(22-6-3-2-4-7-22)27(17-21-9-10-21)24(28)25-16-20-11-13-26(14-12-20)18-23-8-5-15-29-23/h2-8,15,19-21H,9-14,16-18H2,1H3,(H,25,28)
InChIKeyYBCCQOLPIOHAMC-UHFFFAOYSA-N
XLogP5.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.62
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea (CID 86876605) is 1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea is CC(c1ccccc1)N(CC1CC1)C(=O)NCC1CCN(Cc2cccs2)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?
The InChIKey is YBCCQOLPIOHAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3OS/c1-19(22-6-3-2-4-7-22)27(17-21-9-10-21)24(28)25-16-20-11-13-26(14-12-20)18-23-8-5-15-29-23/h2-8,15,19-21H,9-14,16-18H2,1H3,(H,25,28).
What are the key properties of 1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?
1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea has a molecular weight of 411.62 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 86876605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).