1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

C16H26N4OS — CID 97495702

IUPAC1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCC(C)CN1CCN(C)C2(CCN(c3nccs3)CC2)C1=O
InChIInChI=1S/C16H26N4OS/c1-13(2)12-20-10-9-18(3)16(14(20)21)4-7-19(8-5-16)15-17-6-11-22-15/h6,11,13H,4-5,7-10,12H2,1-3H3
InChIKeyYQBOOFCCQMQHFA-UHFFFAOYSA-N
MW322.48 g/mol
LogP1.91
Rot. Bonds3

About 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495702) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495702
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCC(C)CN1CCN(C)C2(CCN(c3nccs3)CC2)C1=O
InChIInChI=1S/C16H26N4OS/c1-13(2)12-20-10-9-18(3)16(14(20)21)4-7-19(8-5-16)15-17-6-11-22-15/h6,11,13H,4-5,7-10,12H2,1-3H3
InChIKeyYQBOOFCCQMQHFA-UHFFFAOYSA-N
XLogP1.91
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-Oxo-2-(1,3-thiazol-2-ylamino)ethyl]piperidine-4-carboxamide
CID 6462725
(S)-6-isopropyl-2-((2-(3-methyl-4-(thiazol-2-yl)piperazin-1-yl)-2-oxoethyl)thio)pyrimidin-4(3H)-one
CID 168679277
6-isopropyl-2-((2-oxo-2-(4-(thiazol-2-yl)piperazin-1-yl)ethyl)thio)pyrimidin-4(3H)-one
CID 168679298
1-(4-Methylpiperidin-1-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 45802978
1-(Azepan-1-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 53521078
1-Piperidin-1-yl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 53521179
4-[2-(Dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398693
4-(2-Hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398716
4-(Cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398725
1-(methylsulfonyl)-N-(1-(thiazol-2-yl)piperidin-4-yl)piperidine-4-carboxamide
CID 71810019
1-Cyclopentyl-5-{[4-(1,3-thiazol-2-yl)-1-piperazinyl]carbonyl}-2-piperidinone
CID 72883016
N-cyclopropyl-N-[4-(4-propylpiperazin-1-yl)pentyl]-1-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 72114439

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495702) is 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is CC(C)CN1CCN(C)C2(CCN(c3nccs3)CC2)C1=O.
What is the InChIKey of 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is YQBOOFCCQMQHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-13(2)12-20-10-9-18(3)16(14(20)21)4-7-19(8-5-16)15-17-6-11-22-15/h6,11,13H,4-5,7-10,12H2,1-3H3.
What are the key properties of 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 322.48 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).