4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole

C18H29N3O2S — CID 70762310

IUPAC4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CN2CCN(C3CCOC4(CCOCC4)C3)CC2)cs1
InChIInChI=1S/C18H29N3O2S/c1-15-19-16(14-24-15)13-20-5-7-21(8-6-20)17-2-9-23-18(12-17)3-10-22-11-4-18/h14,17H,2-13H2,1H3
InChIKeyVRMDHLLSJDEENY-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.30
Rot. Bonds3

About 4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole

4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 70762310) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID70762310
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CN2CCN(C3CCOC4(CCOCC4)C3)CC2)cs1
InChIInChI=1S/C18H29N3O2S/c1-15-19-16(14-24-15)13-20-5-7-21(8-6-20)17-2-9-23-18(12-17)3-10-22-11-4-18/h14,17H,2-13H2,1H3
InChIKeyVRMDHLLSJDEENY-UHFFFAOYSA-N
XLogP2.30
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole with MolForge

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Related Compounds

(3R*,4R*)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72887759
(4aS,8R,8aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97364492
(4S)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96390603
N-ethyl-N-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131642143
2-ethyl-2-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine
CID 64103061
4-(aminomethyl)-2-ethyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine
CID 64107634
1,9-Dioxaspiro[5.5]undec-4-yl[(4-ethyl-1,3-thiazol-2-yl)methyl]amine
CID 70710889
1,9-Dioxaspiro[5.5]undec-4-yl[(2-isopropyl-1,3-thiazol-4-yl)methyl]methylamine
CID 70743736
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 79894997
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79895064
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79895213
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79895289

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole (CID 70762310) is 4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole is Cc1nc(CN2CCN(C3CCOC4(CCOCC4)C3)CC2)cs1.
What is the InChIKey of 4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is VRMDHLLSJDEENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-15-19-16(14-24-15)13-20-5-7-21(8-6-20)17-2-9-23-18(12-17)3-10-22-11-4-18/h14,17H,2-13H2,1H3.
What are the key properties of 4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole?
4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 351.52 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 70762310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).