2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

C25H30N8OS — CID 10278112

IUPAC2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1cc2c(N3CCN(C(=O)CN4CCCC(n5nnc6ccccc65)C4)CC3)ncnc2s1
InChIInChI=1S/C25H30N8OS/c1-2-19-14-20-24(26-17-27-25(20)35-19)32-12-10-31(11-13-32)23(34)16-30-9-5-6-18(15-30)33-22-8-4-3-7-21(22)28-29-33/h3-4,7-8,14,17-18H,2,5-6,9-13,15-16H2,1H3
InChIKeyDFFTYCWHEHRYDA-UHFFFAOYSA-N
MW490.64 g/mol
LogP2.98
Rot. Bonds5

About 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 10278112) has the molecular formula C25H30N8OS and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID10278112
Molecular FormulaC25H30N8OS
Molecular Weight490.64 g/mol
Exact Mass490.23
IUPAC Name2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1cc2c(N3CCN(C(=O)CN4CCCC(n5nnc6ccccc65)C4)CC3)ncnc2s1
InChIInChI=1S/C25H30N8OS/c1-2-19-14-20-24(26-17-27-25(20)35-19)32-12-10-31(11-13-32)23(34)16-30-9-5-6-18(15-30)33-22-8-4-3-7-21(22)28-29-33/h3-4,7-8,14,17-18H,2,5-6,9-13,15-16H2,1H3
InChIKeyDFFTYCWHEHRYDA-UHFFFAOYSA-N
XLogP2.98
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[2-(2-Ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 162660269
acs.jmedchem.1c00409_ST.537
CID 56973488
(S)-3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54585156
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(2-propylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 168276987
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(2-methylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 168288472
N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide
CID 24981241
4-(Benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 890339
US11186582, Example 459
CID 118472544
2-(6-Methyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 6458768
4-(4-((1H-Benzo[d]imidazol-2-yl)methyl)piperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidine
CID 1089262
2-[4-(6-Phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9207876
2-(1H-benzo[d]imidazol-1-yl)-1-(4-(6-(thiophen-2-yl)pyridazin-3-yl)piperazin-1-yl)ethanone
CID 45501674

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 10278112) is 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is CCc1cc2c(N3CCN(C(=O)CN4CCCC(n5nnc6ccccc65)C4)CC3)ncnc2s1.
What is the InChIKey of 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is DFFTYCWHEHRYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8OS/c1-2-19-14-20-24(26-17-27-25(20)35-19)32-12-10-31(11-13-32)23(34)16-30-9-5-6-18(15-30)33-22-8-4-3-7-21(22)28-29-33/h3-4,7-8,14,17-18H,2,5-6,9-13,15-16H2,1H3.
What are the key properties of 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 490.64 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-1-yl)piperidin-1-yl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 10278112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).