1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea

C16H26N4O2S — CID 97476643

IUPAC1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
SMILESCc1csc(CN2CC[C@@]3(C[C@H](NC(=O)N(C)C)CCO3)C2)n1
InChIInChI=1S/C16H26N4O2S/c1-12-10-23-14(17-12)9-20-6-5-16(11-20)8-13(4-7-22-16)18-15(21)19(2)3/h10,13H,4-9,11H2,1-3H3,(H,18,21)/t13-,16-/m1/s1
InChIKeyFRVFSOMYBVJUNG-CZUORRHYSA-N
MW338.48 g/mol
LogP1.85
Rot. Bonds3

About 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea

1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea (PubChem CID 97476643) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
PubChem CID97476643
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
SMILESCc1csc(CN2CC[C@@]3(C[C@H](NC(=O)N(C)C)CCO3)C2)n1
InChIInChI=1S/C16H26N4O2S/c1-12-10-23-14(17-12)9-20-6-5-16(11-20)8-13(4-7-22-16)18-15(21)19(2)3/h10,13H,4-9,11H2,1-3H3,(H,18,21)/t13-,16-/m1/s1
InChIKeyFRVFSOMYBVJUNG-CZUORRHYSA-N
XLogP1.85
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-[1-(4-Methyl-1,3-thiazol-2-yl)cyclopentyl]-3-(2-morpholin-4-ylethyl)urea
CID 95770692
3-(Methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 118742775
3-(3-Ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 71868013
1-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 97073671
1-(2,2-Dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 138993065
1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155830368
1,1-dimethyl-3-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 155837973
1-[1-(4-Methyl-1,3-thiazol-2-yl)propyl]-3-[4-(oxolan-2-yl)butan-2-yl]urea
CID 56826811
1,1-dimethyl-3-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea
CID 97476208
1-(4-Methyl-2-morpholin-4-ylpentyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45827571
1-[2-(2-Methylcyclohexyl)oxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45827575
1-[(4-Methyl-1,3-thiazol-2-yl)methyl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 45827579

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea (CID 97476643) is 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea is Cc1csc(CN2CC[C@@]3(C[C@H](NC(=O)N(C)C)CCO3)C2)n1.
What is the InChIKey of 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?
The InChIKey is FRVFSOMYBVJUNG-CZUORRHYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-12-10-23-14(17-12)9-20-6-5-16(11-20)8-13(4-7-22-16)18-15(21)19(2)3/h10,13H,4-9,11H2,1-3H3,(H,18,21)/t13-,16-/m1/s1.
What are the key properties of 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea?
1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea has a molecular weight of 338.48 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea is sourced from PubChem (CID 97476643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).