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

C16H27N5OS — CID 97398693

IUPAC4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN(C)CCN1CCN(C)C2(CCN(c3nccs3)CC2)C1=O
InChIInChI=1S/C16H27N5OS/c1-18(2)9-11-20-12-10-19(3)16(14(20)22)4-7-21(8-5-16)15-17-6-13-23-15/h6,13H,4-5,7-12H2,1-3H3
InChIKeyWHSNRCPKDFIZEJ-UHFFFAOYSA-N
MW337.49 g/mol
LogP0.82
Rot. Bonds4

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

4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97398693) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97398693
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN(C)CCN1CCN(C)C2(CCN(c3nccs3)CC2)C1=O
InChIInChI=1S/C16H27N5OS/c1-18(2)9-11-20-12-10-19(3)16(14(20)22)4-7-21(8-5-16)15-17-6-13-23-15/h6,13H,4-5,7-12H2,1-3H3
InChIKeyWHSNRCPKDFIZEJ-UHFFFAOYSA-N
XLogP0.82
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-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-Methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495702
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
(2S)-N-(1-cyanocyclohexyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 95160014

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97398693) is 4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is CN(C)CCN1CCN(C)C2(CCN(c3nccs3)CC2)C1=O.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is WHSNRCPKDFIZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-18(2)9-11-20-12-10-19(3)16(14(20)22)4-7-21(8-5-16)15-17-6-13-23-15/h6,13H,4-5,7-12H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 337.49 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97398693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).