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

C21H25N5OS — CID 86923369

IUPACN-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
SMILESCc1ccccc1CNC(=O)C(C)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C21H25N5OS/c1-15-5-3-4-6-17(15)13-22-20(27)16(2)25-8-10-26(11-9-25)19-18-7-12-28-21(18)24-14-23-19/h3-7,12,14,16H,8-11,13H2,1-2H3,(H,22,27)
InChIKeyXXBAYSYAYCJHPH-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.83
Rot. Bonds5

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

N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide (PubChem CID 86923369) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
PubChem CID86923369
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
SMILESCc1ccccc1CNC(=O)C(C)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C21H25N5OS/c1-15-5-3-4-6-17(15)13-22-20(27)16(2)25-8-10-26(11-9-25)19-18-7-12-28-21(18)24-14-23-19/h3-7,12,14,16H,8-11,13H2,1-2H3,(H,22,27)
InChIKeyXXBAYSYAYCJHPH-UHFFFAOYSA-N
XLogP2.83
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78847119
N-(2-ethoxyphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78848777
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 99619873
N-(3,4-difluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78847117
N,2-diphenyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78847132
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907889
N-(1-naphthalen-1-ylethyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78848753
[2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112815437
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
(2R)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 27104700
N-[(5-methylfuran-2-yl)methyl]-4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carboxamide
CID 138030871

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide (CID 86923369) is N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide is Cc1ccccc1CNC(=O)C(C)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The InChIKey is XXBAYSYAYCJHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-15-5-3-4-6-17(15)13-22-20(27)16(2)25-8-10-26(11-9-25)19-18-7-12-28-21(18)24-14-23-19/h3-7,12,14,16H,8-11,13H2,1-2H3,(H,22,27).
What are the key properties of N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide has a molecular weight of 395.53 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 86923369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).