13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

C21H29F3N4O4S — CID 155852199

IUPAC13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(C(C)=O)CC23CCN(Cc2nccs2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2S.C2HF3O2/c1-3-22-10-6-19(17(22)25)14-23(15(2)24)13-18(19)4-8-21(9-5-18)12-16-20-7-11-26-16;3-2(4,5)1(6)7/h7,11H,3-6,8-10,12-14H2,1-2H3;(H,6,7)
InChIKeyMMZBQXDFTFSABY-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.46
Rot. Bonds3

About 13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155852199) has the molecular formula C21H29F3N4O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is 13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
PubChem CID155852199
Molecular FormulaC21H29F3N4O4S
Molecular Weight490.55 g/mol
Exact Mass490.19
IUPAC Name13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(C(C)=O)CC23CCN(Cc2nccs2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2S.C2HF3O2/c1-3-22-10-6-19(17(22)25)14-23(15(2)24)13-18(19)4-8-21(9-5-18)12-16-20-7-11-26-16;3-2(4,5)1(6)7/h7,11H,3-6,8-10,12-14H2,1-2H3;(H,6,7)
InChIKeyMMZBQXDFTFSABY-UHFFFAOYSA-N
XLogP2.46
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

10-Acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118742456
2-Ethyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743510
2-Methyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743530
2-(2-Methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743531
N,N-dimethyl-2-[1-oxo-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118744147
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745115
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745117
1-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118746772
(5S,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023807
3-Ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155824415
Pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824801
Pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155826703

Frequently Asked Questions

What is the IUPAC name of 13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 155852199) is 13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CCN1CCC2(CN(C(C)=O)CC23CCN(Cc2nccs2)CC3)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is MMZBQXDFTFSABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S.C2HF3O2/c1-3-22-10-6-19(17(22)25)14-23(15(2)24)13-18(19)4-8-21(9-5-18)12-16-20-7-11-26-16;3-2(4,5)1(6)7/h7,11H,3-6,8-10,12-14H2,1-2H3;(H,6,7).
What are the key properties of 13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 490.55 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).