4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

C25H31N3O4S — CID 155917806

IUPAC4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESCC(=O)c1cc(CC(=O)N2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)cs1
InChIInChI=1S/C25H31N3O4S/c1-18(29)22-14-19(17-33-22)15-25(32)28-13-5-11-26-23(30)9-8-21(10-12-27-24(31)16-28)20-6-3-2-4-7-20/h2-4,6-7,14,17,21H,5,8-13,15-16H2,1H3,(H,26,30)(H,27,31)
InChIKeyMFAMUFVKFMNDMI-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.91
Rot. Bonds4

About 4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (PubChem CID 155917806) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.

Molecular Properties

Compound Name4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
PubChem CID155917806
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESCC(=O)c1cc(CC(=O)N2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)cs1
InChIInChI=1S/C25H31N3O4S/c1-18(29)22-14-19(17-33-22)15-25(32)28-13-5-11-26-23(30)9-8-21(10-12-27-24(31)16-28)20-6-3-2-4-7-20/h2-4,6-7,14,17,21H,5,8-13,15-16H2,1H3,(H,26,30)(H,27,31)
InChIKeyMFAMUFVKFMNDMI-UHFFFAOYSA-N
XLogP2.91
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione with MolForge

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Related Compounds

12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione
CID 155918585
4-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155917802
5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile
CID 155917137
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958
1-[1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl]-2-phenylethanone
CID 70780899
4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155910756
4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155914118
4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155914946
2-(5-acetylthiophen-3-yl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 70744213
3-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)-N,N-dimethylpropane-1-sulfonamide
CID 155919793
trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135107287
formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate
CID 163341861

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The IUPAC name of 4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (CID 155917806) is 4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.
What is the SMILES notation for 4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The canonical SMILES for 4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is CC(=O)c1cc(CC(=O)N2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)cs1.
What is the InChIKey of 4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The InChIKey is MFAMUFVKFMNDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-18(29)22-14-19(17-33-22)15-25(32)28-13-5-11-26-23(30)9-8-21(10-12-27-24(31)16-28)20-6-3-2-4-7-20/h2-4,6-7,14,17,21H,5,8-13,15-16H2,1H3,(H,26,30)(H,27,31).
What are the key properties of 4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione has a molecular weight of 469.61 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is sourced from PubChem (CID 155917806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).