N-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide

C23H29N5O2S — CID 56643171

IUPACN-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide
SMILESCOc1ccc(C(NCCNC(C)=O)C2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C23H29N5O2S/c1-16(29)24-10-11-25-21(17-3-5-19(30-2)6-4-17)18-7-12-28(13-8-18)22-20-9-14-31-23(20)27-15-26-22/h3-6,9,14-15,18,21,25H,7-8,10-13H2,1-2H3,(H,24,29)
InChIKeyVZISNQKEQZEWAY-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.38
Rot. Bonds8

About N-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide

N-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide (PubChem CID 56643171) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide
PubChem CID56643171
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide
SMILESCOc1ccc(C(NCCNC(C)=O)C2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C23H29N5O2S/c1-16(29)24-10-11-25-21(17-3-5-19(30-2)6-4-17)18-7-12-28(13-8-18)22-20-9-14-31-23(20)27-15-26-22/h3-6,9,14-15,18,21,25H,7-8,10-13H2,1-2H3,(H,24,29)
InChIKeyVZISNQKEQZEWAY-UHFFFAOYSA-N
XLogP3.38
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide (CID 56643171) is N-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide is COc1ccc(C(NCCNC(C)=O)C2CCN(c3ncnc4sccc34)CC2)cc1.
What is the InChIKey of N-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide?
The InChIKey is VZISNQKEQZEWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-16(29)24-10-11-25-21(17-3-5-19(30-2)6-4-17)18-7-12-28(13-8-18)22-20-9-14-31-23(20)27-15-26-22/h3-6,9,14-15,18,21,25H,7-8,10-13H2,1-2H3,(H,24,29).
What are the key properties of N-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide?
N-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide has a molecular weight of 439.59 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4-methoxyphenyl)-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]amino]ethyl]acetamide is sourced from PubChem (CID 56643171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).