1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea

C17H27N3O2S — CID 100687480

IUPAC1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea
SMILESO=C(NC[C@H]1CC[C@H](O)C1)NC1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C17H27N3O2S/c21-16-2-1-13(9-16)10-18-17(22)19-15-3-6-20(7-4-15)11-14-5-8-23-12-14/h5,8,12-13,15-16,21H,1-4,6-7,9-11H2,(H2,18,19,22)/t13-,16-/m0/s1
InChIKeyJMRJRBZOHZTALH-BBRMVZONSA-N
MW337.49 g/mol
LogP2.17
Rot. Bonds5

About 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea

1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea (PubChem CID 100687480) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea
PubChem CID100687480
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea
SMILESO=C(NC[C@H]1CC[C@H](O)C1)NC1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C17H27N3O2S/c21-16-2-1-13(9-16)10-18-17(22)19-15-3-6-20(7-4-15)11-14-5-8-23-12-14/h5,8,12-13,15-16,21H,1-4,6-7,9-11H2,(H2,18,19,22)/t13-,16-/m0/s1
InChIKeyJMRJRBZOHZTALH-BBRMVZONSA-N
XLogP2.17
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea (CID 100687480) is 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea is O=C(NC[C@H]1CC[C@H](O)C1)NC1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea?
The InChIKey is JMRJRBZOHZTALH-BBRMVZONSA-N. The full InChI is InChI=1S/C17H27N3O2S/c21-16-2-1-13(9-16)10-18-17(22)19-15-3-6-20(7-4-15)11-14-5-8-23-12-14/h5,8,12-13,15-16,21H,1-4,6-7,9-11H2,(H2,18,19,22)/t13-,16-/m0/s1.
What are the key properties of 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea?
1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea has a molecular weight of 337.49 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3S)-3-hydroxycyclopentyl]methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 100687480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).