[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

C25H30ClN5OS — CID 92877179

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone
SMILESCCc1cc2c(N3CCC[C@@H](C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)C3)ncnc2s1
InChIInChI=1S/C25H30ClN5OS/c1-3-20-14-21-23(27-16-28-24(21)33-20)31-8-4-5-18(15-31)25(32)30-11-9-29(10-12-30)22-13-19(26)7-6-17(22)2/h6-7,13-14,16,18H,3-5,8-12,15H2,1-2H3/t18-/m1/s1
InChIKeyPBKIGJXMMSMJMB-GOSISDBHSA-N
MW484.07 g/mol
LogP4.78
Rot. Bonds4

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone (PubChem CID 92877179) has the molecular formula C25H30ClN5OS and a molecular weight of 484.07 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone
PubChem CID92877179
Molecular FormulaC25H30ClN5OS
Molecular Weight484.07 g/mol
Exact Mass483.19
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone
SMILESCCc1cc2c(N3CCC[C@@H](C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)C3)ncnc2s1
InChIInChI=1S/C25H30ClN5OS/c1-3-20-14-21-23(27-16-28-24(21)33-20)31-8-4-5-18(15-31)25(32)30-11-9-29(10-12-30)22-13-19(26)7-6-17(22)2/h6-7,13-14,16,18H,3-5,8-12,15H2,1-2H3/t18-/m1/s1
InChIKeyPBKIGJXMMSMJMB-GOSISDBHSA-N
XLogP4.78
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.07
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone (CID 92877179) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone is CCc1cc2c(N3CCC[C@@H](C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)C3)ncnc2s1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The InChIKey is PBKIGJXMMSMJMB-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30ClN5OS/c1-3-20-14-21-23(27-16-28-24(21)33-20)31-8-4-5-18(15-31)25(32)30-11-9-29(10-12-30)22-13-19(26)7-6-17(22)2/h6-7,13-14,16,18H,3-5,8-12,15H2,1-2H3/t18-/m1/s1.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone has a molecular weight of 484.07 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 92877179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).