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

C20H22FN5OS — CID 99619873

IUPAC(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)N2CCN(c3ncnc4sccc34)CC2)cc1F
InChIInChI=1S/C20H22FN5OS/c1-13-3-4-15(11-17(13)21)24-19(27)14(2)25-6-8-26(9-7-25)18-16-5-10-28-20(16)23-12-22-18/h3-5,10-12,14H,6-9H2,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyZPVOWGGFOHYFGK-AWEZNQCLSA-N
MW399.50 g/mol
LogP3.29
Rot. Bonds4

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

(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide (PubChem CID 99619873) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
PubChem CID99619873
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)N2CCN(c3ncnc4sccc34)CC2)cc1F
InChIInChI=1S/C20H22FN5OS/c1-13-3-4-15(11-17(13)21)24-19(27)14(2)25-6-8-26(9-7-25)18-16-5-10-28-20(16)23-12-22-18/h3-5,10-12,14H,6-9H2,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyZPVOWGGFOHYFGK-AWEZNQCLSA-N
XLogP3.29
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78847117
N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 86923369
N-(3-fluoro-4-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 17455398
N-(2-ethoxyphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78848777
(2R)-2-(4-ethylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 30623055
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951579
N,2-diphenyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78847132
(2R)-N-(3-fluoro-4-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461953
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444041
N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78847119
N-(3-fluoro-4-methylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]propanamide
CID 46561315
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide (CID 99619873) is (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The canonical SMILES for (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide is Cc1ccc(NC(=O)[C@H](C)N2CCN(c3ncnc4sccc34)CC2)cc1F.
What is the InChIKey of (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The InChIKey is ZPVOWGGFOHYFGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-13-3-4-15(11-17(13)21)24-19(27)14(2)25-6-8-26(9-7-25)18-16-5-10-28-20(16)23-12-22-18/h3-5,10-12,14H,6-9H2,1-2H3,(H,24,27)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide has a molecular weight of 399.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 99619873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).