2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C18H27N3O2S — CID 70705315

IUPAC2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(C(=O)c3cscn3)C2)CCC1=O
InChIInChI=1S/C18H27N3O2S/c1-14(2)5-9-20-11-18(7-4-16(20)22)6-3-8-21(12-18)17(23)15-10-24-13-19-15/h10,13-14H,3-9,11-12H2,1-2H3
InChIKeyGTVADPBAOBMUSV-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.03
Rot. Bonds4

About 2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70705315) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70705315
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(C(=O)c3cscn3)C2)CCC1=O
InChIInChI=1S/C18H27N3O2S/c1-14(2)5-9-20-11-18(7-4-16(20)22)6-3-8-21(12-18)17(23)15-10-24-13-19-15/h10,13-14H,3-9,11-12H2,1-2H3
InChIKeyGTVADPBAOBMUSV-UHFFFAOYSA-N
XLogP3.03
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70756512
2-Ethyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70767551
7-(2-Cyclohexylethyl)-2-(1,3-thiazol-4-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45217500
2-[(5-Methylpyrazin-2-yl)methyl]-8-(1,3-thiazol-4-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72881262
(5S)-7-(cyclohexylmethyl)-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26315216
1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 75387004
4-Cyclopropyl-1-(1,3-thiazole-4-carbonyl)piperidine
CID 137967224
[3-[4-(1,3-Thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 66840460
N-ethyl-1-(1,3-thiazole-4-carbonyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 71998430
(3R)-N-ethyl-1-(1,3-thiazole-4-carbonyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 97574238
(3S)-N-ethyl-1-(1,3-thiazole-4-carbonyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 97574239
[9-(1-Fluorocyclopropanecarbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 131688900

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70705315) is 2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is CC(C)CCN1CC2(CCCN(C(=O)c3cscn3)C2)CCC1=O.
What is the InChIKey of 2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is GTVADPBAOBMUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-14(2)5-9-20-11-18(7-4-16(20)22)6-3-8-21(12-18)17(23)15-10-24-13-19-15/h10,13-14H,3-9,11-12H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 349.50 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70705315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).