1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea

C17H26N2O2S — CID 97234998

IUPAC1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
SMILESC[C@@H](CNC(=O)N[C@H]1CCOC2(CCCC2)C1)c1ccsc1
InChIInChI=1S/C17H26N2O2S/c1-13(14-5-9-22-12-14)11-18-16(20)19-15-4-8-21-17(10-15)6-2-3-7-17/h5,9,12-13,15H,2-4,6-8,10-11H2,1H3,(H2,18,19,20)/t13-,15-/m0/s1
InChIKeyBKYVSDNIXIYOQQ-ZFWWWQNUSA-N
MW322.47 g/mol
LogP3.64
Rot. Bonds4

About 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea

1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea (PubChem CID 97234998) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea.

Molecular Properties

Compound Name1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
PubChem CID97234998
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
SMILESC[C@@H](CNC(=O)N[C@H]1CCOC2(CCCC2)C1)c1ccsc1
InChIInChI=1S/C17H26N2O2S/c1-13(14-5-9-22-12-14)11-18-16(20)19-15-4-8-21-17(10-15)6-2-3-7-17/h5,9,12-13,15H,2-4,6-8,10-11H2,1H3,(H2,18,19,20)/t13-,15-/m0/s1
InChIKeyBKYVSDNIXIYOQQ-ZFWWWQNUSA-N
XLogP3.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea with MolForge

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Related Compounds

1-[(9R)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
CID 97234996
1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea
CID 97306075
1-[(1-hydroxycyclopentyl)methyl]-3-(2-thiophen-3-ylpropyl)urea
CID 111509669
1-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
CID 97019953
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea
CID 97234916
N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79904180
1-[1-(4-hydroxyphenyl)propan-2-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 86769678
N-(1-thiophen-3-ylpropan-2-yl)-6-oxaspiro[4.5]decan-9-amine
CID 79895083
N-thiophen-3-yl-1-oxaspiro[5.5]undecan-4-amine
CID 79903550
2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-1-thiophen-3-ylethanol
CID 106435314
1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea
CID 97235497
N-(2-phenylpropyl)-6-oxaspiro[4.5]decan-9-amine
CID 104591426

Frequently Asked Questions

What is the IUPAC name of 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea?
The IUPAC name of 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea (CID 97234998) is 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea.
What is the SMILES notation for 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea?
The canonical SMILES for 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea is C[C@@H](CNC(=O)N[C@H]1CCOC2(CCCC2)C1)c1ccsc1.
What is the InChIKey of 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea?
The InChIKey is BKYVSDNIXIYOQQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-13(14-5-9-22-12-14)11-18-16(20)19-15-4-8-21-17(10-15)6-2-3-7-17/h5,9,12-13,15H,2-4,6-8,10-11H2,1H3,(H2,18,19,20)/t13-,15-/m0/s1.
What are the key properties of 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea?
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea has a molecular weight of 322.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea is sourced from PubChem (CID 97234998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).