4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one

C16H18N4O2S — CID 131670342

IUPAC4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESCC(=O)N1CC2C(C1)n1cccc1C(=O)N2Cc1csc(C)n1
InChIInChI=1S/C16H18N4O2S/c1-10-17-12(9-23-10)6-20-15-8-18(11(2)21)7-14(15)19-5-3-4-13(19)16(20)22/h3-5,9,14-15H,6-8H2,1-2H3
InChIKeyRYVJMRNSMIFTTO-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.68
Rot. Bonds2

About 4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one

4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one (PubChem CID 131670342) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
PubChem CID131670342
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESCC(=O)N1CC2C(C1)n1cccc1C(=O)N2Cc1csc(C)n1
InChIInChI=1S/C16H18N4O2S/c1-10-17-12(9-23-10)6-20-15-8-18(11(2)21)7-14(15)19-5-3-4-13(19)16(20)22/h3-5,9,14-15H,6-8H2,1-2H3
InChIKeyRYVJMRNSMIFTTO-UHFFFAOYSA-N
XLogP1.68
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-chlorophenyl)methyl]-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155863104
4-[(4-ethylphenyl)methyl]-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
CID 155833670
7-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155831402
7-[(4-fluorophenyl)methyl]-N,N-dimethyl-8-oxo-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxamide
CID 131670331
[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-pyridin-2-ylmethanone
CID 134072670
[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 97452925
[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-phenylmethanone
CID 134070367
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834789
3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridin-2-one
CID 115610775
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 60643680
1-[(3aR,8aS)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-2-methylprop-2-en-1-one
CID 155877266
1-[(4S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone
CID 97397625

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The IUPAC name of 4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one (CID 131670342) is 4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.
What is the SMILES notation for 4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The canonical SMILES for 4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is CC(=O)N1CC2C(C1)n1cccc1C(=O)N2Cc1csc(C)n1.
What is the InChIKey of 4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The InChIKey is RYVJMRNSMIFTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-10-17-12(9-23-10)6-20-15-8-18(11(2)21)7-14(15)19-5-3-4-13(19)16(20)22/h3-5,9,14-15H,6-8H2,1-2H3.
What are the key properties of 4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one has a molecular weight of 330.41 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is sourced from PubChem (CID 131670342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).