1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea

C16H25N3O2S — CID 97483726

IUPAC1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
SMILESCN(C)C(=O)N[C@H]1CCO[C@]2(CCN(Cc3ccsc3)C2)C1
InChIInChI=1S/C16H25N3O2S/c1-18(2)15(20)17-14-3-7-21-16(9-14)5-6-19(12-16)10-13-4-8-22-11-13/h4,8,11,14H,3,5-7,9-10,12H2,1-2H3,(H,17,20)/t14-,16+/m0/s1
InChIKeyDPPUVQVFUHBLHG-GOEBONIOSA-N
MW323.46 g/mol
LogP2.14
Rot. Bonds3

About 1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea

1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea (PubChem CID 97483726) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
PubChem CID97483726
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
SMILESCN(C)C(=O)N[C@H]1CCO[C@]2(CCN(Cc3ccsc3)C2)C1
InChIInChI=1S/C16H25N3O2S/c1-18(2)15(20)17-14-3-7-21-16(9-14)5-6-19(12-16)10-13-4-8-22-11-13/h4,8,11,14H,3,5-7,9-10,12H2,1-2H3,(H,17,20)/t14-,16+/m0/s1
InChIKeyDPPUVQVFUHBLHG-GOEBONIOSA-N
XLogP2.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea (CID 97483726) is 1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea is CN(C)C(=O)N[C@H]1CCO[C@]2(CCN(Cc3ccsc3)C2)C1.
What is the InChIKey of 1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?
The InChIKey is DPPUVQVFUHBLHG-GOEBONIOSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-18(2)15(20)17-14-3-7-21-16(9-14)5-6-19(12-16)10-13-4-8-22-11-13/h4,8,11,14H,3,5-7,9-10,12H2,1-2H3,(H,17,20)/t14-,16+/m0/s1.
What are the key properties of 1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?
1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea has a molecular weight of 323.46 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea is sourced from PubChem (CID 97483726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).