4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one

C16H22N4O2S — CID 124881132

IUPAC4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one
SMILESCc1cc(CCCC(=O)N2CCOC[C@@H]2c2ncn[nH]2)c(C)s1
InChIInChI=1S/C16H22N4O2S/c1-11-8-13(12(2)23-11)4-3-5-15(21)20-6-7-22-9-14(20)16-17-10-18-19-16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18,19)/t14-/m1/s1
InChIKeySGWZBTOSKQCYGC-CQSZACIVSA-N
MW334.45 g/mol
LogP2.41
Rot. Bonds5

About 4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one

4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one (PubChem CID 124881132) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one
PubChem CID124881132
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one
SMILESCc1cc(CCCC(=O)N2CCOC[C@@H]2c2ncn[nH]2)c(C)s1
InChIInChI=1S/C16H22N4O2S/c1-11-8-13(12(2)23-11)4-3-5-15(21)20-6-7-22-9-14(20)16-17-10-18-19-16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18,19)/t14-/m1/s1
InChIKeySGWZBTOSKQCYGC-CQSZACIVSA-N
XLogP2.41
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one (CID 124881132) is 4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one is Cc1cc(CCCC(=O)N2CCOC[C@@H]2c2ncn[nH]2)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one?
The InChIKey is SGWZBTOSKQCYGC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11-8-13(12(2)23-11)4-3-5-15(21)20-6-7-22-9-14(20)16-17-10-18-19-16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18,19)/t14-/m1/s1.
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one?
4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one has a molecular weight of 334.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one is sourced from PubChem (CID 124881132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).