[9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

C23H39N3O2S2 — CID 70665522

IUPAC[9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCCC3(CCN(CCCSCCCCO)CC3)C2)cs1
InChIInChI=1S/C23H39N3O2S2/c1-19(2)21-24-20(17-30-21)22(28)26-11-5-7-23(18-26)8-12-25(13-9-23)10-6-16-29-15-4-3-14-27/h17,19,27H,3-16,18H2,1-2H3
InChIKeyPRGDAQPWTBRIJB-UHFFFAOYSA-N
MW453.72 g/mol
LogP4.48
Rot. Bonds10

About [9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

[9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 70665522) has the molecular formula C23H39N3O2S2 and a molecular weight of 453.72 g/mol. Its IUPAC name is [9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID70665522
Molecular FormulaC23H39N3O2S2
Molecular Weight453.72 g/mol
Exact Mass453.25
IUPAC Name[9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCCC3(CCN(CCCSCCCCO)CC3)C2)cs1
InChIInChI=1S/C23H39N3O2S2/c1-19(2)21-24-20(17-30-21)22(28)26-11-5-7-23(18-26)8-12-25(13-9-23)10-6-16-29-15-4-3-14-27/h17,19,27H,3-16,18H2,1-2H3
InChIKeyPRGDAQPWTBRIJB-UHFFFAOYSA-N
XLogP4.48
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.72
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

{(3R*,5R*)-5-(morpholin-4-ylmethyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}methanol
CID 72894631
(3S*,4R*)-4-(hydroxymethyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinol
CID 56916632
3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}propan-1-ol
CID 72843226
(3R*,4R*)-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72861374
(3R*,4R*)-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol
CID 72868948
(1R*,3S*)-7-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-7-azaspiro[3.5]nonane-1,3-diol
CID 72941082
[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 164632449
(3-Morpholin-4-ylpiperidin-1-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 45173605
[4-(Hydroxymethyl)piperidin-1-yl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
CID 136535243
(2-Tert-butyl-1,3-thiazol-4-yl)-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 136544021
[4,4-Difluoro-3-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 139004760
N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2-(methylthio)-1,3-thiazole-4-carboxamide
CID 26328843

Frequently Asked Questions

What is the IUPAC name of [9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 70665522) is [9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is CC(C)c1nc(C(=O)N2CCCC3(CCN(CCCSCCCCO)CC3)C2)cs1.
What is the InChIKey of [9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is PRGDAQPWTBRIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O2S2/c1-19(2)21-24-20(17-30-21)22(28)26-11-5-7-23(18-26)8-12-25(13-9-23)10-6-16-29-15-4-3-14-27/h17,19,27H,3-16,18H2,1-2H3.
What are the key properties of [9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
[9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 453.72 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[3-(4-hydroxybutylsulfanyl)propyl]-2,9-diazaspiro[5.5]undecan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 70665522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).