N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide

C21H25N5O2S — CID 78847119

IUPACN-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
SMILESCOc1ccccc1CNC(=O)C(C)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C21H25N5O2S/c1-15(20(27)22-13-16-5-3-4-6-18(16)28-2)25-8-10-26(11-9-25)19-17-7-12-29-21(17)24-14-23-19/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,22,27)
InChIKeyNNBDIJMSFMAKIH-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.53
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide

N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide (PubChem CID 78847119) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
PubChem CID78847119
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
SMILESCOc1ccccc1CNC(=O)C(C)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C21H25N5O2S/c1-15(20(27)22-13-16-5-3-4-6-18(16)28-2)25-8-10-26(11-9-25)19-17-7-12-29-21(17)24-14-23-19/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,22,27)
InChIKeyNNBDIJMSFMAKIH-UHFFFAOYSA-N
XLogP2.53
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 86923369
N-(2-ethoxyphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78848777
4-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 50909782
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 134032020
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9432729
4-[4-(2-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 4811206
(2R)-N-[(2-methoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461984
N-[(2-methoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 51242875
N-[(2-methoxyphenyl)methyl]-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide
CID 2705199
N-[(2-methoxyphenyl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 27687387
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9248409
N,2-diphenyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78847132

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide (CID 78847119) is N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide is COc1ccccc1CNC(=O)C(C)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The InChIKey is NNBDIJMSFMAKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-15(20(27)22-13-16-5-3-4-6-18(16)28-2)25-8-10-26(11-9-25)19-17-7-12-29-21(17)24-14-23-19/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,22,27).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide has a molecular weight of 411.53 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 78847119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).