4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one

C17H21N5O2S — CID 95222497

IUPAC4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCN(C(=O)c3cc4sccc4[nH]3)C2)nn(C)c1=O
InChIInChI=1S/C17H21N5O2S/c1-3-22-15(19-20(2)17(22)24)11-5-4-7-21(10-11)16(23)13-9-14-12(18-13)6-8-25-14/h6,8-9,11,18H,3-5,7,10H2,1-2H3/t11-/m0/s1
InChIKeyKITRMVWHKWEKRK-NSHDSACASA-N
MW359.46 g/mol
LogP2.16
Rot. Bonds3

About 4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one

4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95222497) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95222497
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCN(C(=O)c3cc4sccc4[nH]3)C2)nn(C)c1=O
InChIInChI=1S/C17H21N5O2S/c1-3-22-15(19-20(2)17(22)24)11-5-4-7-21(10-11)16(23)13-9-14-12(18-13)6-8-25-14/h6,8-9,11,18H,3-5,7,10H2,1-2H3/t11-/m0/s1
InChIKeyKITRMVWHKWEKRK-NSHDSACASA-N
XLogP2.16
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one 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

4-ethyl-5-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56740506
N-[2-[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-3-yl]acetamide
CID 95206250
5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95202411
6-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 95230623
4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56719419
5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95214059
2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one
CID 136743347
[3-(imidazol-1-ylmethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 56757255
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 95225853
4-ethyl-5-[(3S)-1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 95197415
4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56755310
4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 95213380

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 95222497) is 4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2CCCN(C(=O)c3cc4sccc4[nH]3)C2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is KITRMVWHKWEKRK-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-3-22-15(19-20(2)17(22)24)11-5-4-7-21(10-11)16(23)13-9-14-12(18-13)6-8-25-14/h6,8-9,11,18H,3-5,7,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 359.46 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95222497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).