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

C20H27F3N4O4S — CID 155846359

IUPAC13-acetyl-3-methyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC2(CCN(Cc3nccs3)CC2)C2(CCN(C)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2S.C2HF3O2/c1-14(23)22-12-17(18(13-22)5-7-20(2)16(18)24)3-8-21(9-4-17)11-15-19-6-10-25-15;3-2(4,5)1(6)7/h6,10H,3-5,7-9,11-13H2,1-2H3;(H,6,7)
InChIKeyPVQSBORZGIXMNT-UHFFFAOYSA-N
MW476.52 g/mol
LogP2.07
Rot. Bonds2

About 13-acetyl-3-methyl-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-methyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155846359) has the molecular formula C20H27F3N4O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is 13-acetyl-3-methyl-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-methyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
PubChem CID155846359
Molecular FormulaC20H27F3N4O4S
Molecular Weight476.52 g/mol
Exact Mass476.17
IUPAC Name13-acetyl-3-methyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC2(CCN(Cc3nccs3)CC2)C2(CCN(C)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2S.C2HF3O2/c1-14(23)22-12-17(18(13-22)5-7-20(2)16(18)24)3-8-21(9-4-17)11-15-19-6-10-25-15;3-2(4,5)1(6)7/h6,10H,3-5,7-9,11-13H2,1-2H3;(H,6,7)
InChIKeyPVQSBORZGIXMNT-UHFFFAOYSA-N
XLogP2.07
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyl-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-methyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 155846359) is 13-acetyl-3-methyl-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-methyl-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-methyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CC(=O)N1CC2(CCN(Cc3nccs3)CC2)C2(CCN(C)C2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 13-acetyl-3-methyl-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 PVQSBORZGIXMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.C2HF3O2/c1-14(23)22-12-17(18(13-22)5-7-20(2)16(18)24)3-8-21(9-4-17)11-15-19-6-10-25-15;3-2(4,5)1(6)7/h6,10H,3-5,7-9,11-13H2,1-2H3;(H,6,7).
What are the key properties of 13-acetyl-3-methyl-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-methyl-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 476.52 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-acetyl-3-methyl-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 155846359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).