9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H31N3O2S — CID 70738152

IUPAC9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCc1nc(CN2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)cs1
InChIInChI=1S/C20H31N3O2S/c1-2-18-21-16(14-26-18)12-22-9-7-20(8-10-22)6-5-19(24)23(15-20)13-17-4-3-11-25-17/h14,17H,2-13,15H2,1H3
InChIKeyWSBHFGYHPXIGFQ-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.09
Rot. Bonds5

About 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70738152) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70738152
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCc1nc(CN2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)cs1
InChIInChI=1S/C20H31N3O2S/c1-2-18-21-16(14-26-18)12-22-9-7-20(8-10-22)6-5-19(24)23(15-20)13-17-4-3-11-25-17/h14,17H,2-13,15H2,1H3
InChIKeyWSBHFGYHPXIGFQ-UHFFFAOYSA-N
XLogP3.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide
CID 24790907
8-[(2-Methyl-1,3-thiazol-4-yl)carbonyl]-2-(tetrahydro-2-furanylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72880597
2-(Tetrahydro-2-furanylmethyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 86283146
8-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97493850
1-[3-(Methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 118742785
1-morpholin-4-yl-3-[(3R)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-yl]propan-1-one
CID 25291684
N-[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl]-N-methyloxane-3-carboxamide
CID 71994257
4-(3-{1-[(4-Isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}propanoyl)morpholine
CID 45208951
1-[(6R)-8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-methylsulfanylethanone
CID 168452693
N-methyl-5-morpholin-4-yl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pentanamide
CID 91500218
1-morpholin-4-yl-3-[(3S)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-yl]propan-1-one
CID 25291681
N-[[(2S)-oxolan-2-yl]methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide
CID 42466315

Frequently Asked Questions

What is the IUPAC name of 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70738152) is 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is CCc1nc(CN2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)cs1.
What is the InChIKey of 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is WSBHFGYHPXIGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-2-18-21-16(14-26-18)12-22-9-7-20(8-10-22)6-5-19(24)23(15-20)13-17-4-3-11-25-17/h14,17H,2-13,15H2,1H3.
What are the key properties of 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 377.55 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70738152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).